Table of Contents

THZ531 0.225μM R08 exp444

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

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

Screen Results

Sensitive/Resistant hits (FDR<0.05)CRANKSScore PlotTop 30 GenesScreen SimilarityTop 30 Sensitive GO termsTop 30 Resistant GO terms
11/57ScoresViewViewViewViewView