THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412
Mechanism of Action
Inhibits CDK12 and CDK13, forms covalent adduct, more selective analog of THZ1, blocks phosphorylation of the C-terminal domain of RNA polymerase II
- Class / Subclass 1: Gene Regulation / Transcription Inhibitor
- Class / Subclass 2: Signal Transduction / Kinase Inhibitor
Technical Notes
Compound References
- PubChem Name: (E)-N-[4-[(3R)-3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
- Synonyms: N/A
- CAS #: 1702809-17-3
- PubChem CID: 118025540
- IUPAC: (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
- INCHI Name: InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1
- INCHI Key: RUBYHLPRZRMTJO-MOVYNIQHSA-N
- Molecular Weight: 558.1
- Canonical SMILES: CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
- Isomeric SMILES: CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
- Molecular Formula: C30H32ClN7O2
Compound Supplier
- Supplier Name: Med Chem Express
- Catalog #: HY-103618
- Lot #: 28264
Compound Characterization
- HRMS (ESI-TOF) m/z: (M+H)+ Calcd for C30H32ClN7O2 558.23788; found 558.23943
Dose Response Curve
- Platform ID: THZ531
- Min: -7.6335; Max: 95.3893
| IC | Concentration (µM) |
|---|---|
| IC10 | N/A |
| IC20 | 0.0546 |
| IC30 | 0.0716 |
| IC40 | 0.0910 |
| IC50 | 0.1150 |
| IC60 | N/A |
| IC70 | N/A |
| IC80 | N/A |
| IC90 | N/A |
Screen Summary
- Round: 07
- Dose: 0.11-0.35µM
- Days of incubation: 8
- Doublings: 5.6
- Numbers of reads: 14317447
Screen Results
| Sensitive/Resistant hits (FDR<0.05) | CRANKS | Score Plot | Top 30 Genes | Screen Similarity | Top 30 Sensitive GO terms | Top 30 Resistant GO terms |
|---|---|---|---|---|---|---|
| 20/22 | Scores |
THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412
THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412 vs THZ531 0.11 to 0.175μM on day4 R07 exp413
THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412 vs THZ531 0.11 to 0.125μM on day4 R07 exp410
THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412 vs THZ531 0.11μM R07 exp409
THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412 vs THZ531 0.225μM R08 exp444
ML-792 0.2μM R08 exp505 vs THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412
MLN-4924 0.2μM R00 exp21 vs THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412
Nifuroxazide 5μM R03 exp102 vs THZ531 0.11 to 0.125 to 0.35μM on day4 then day6 R07 exp412
