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Compound Detail

CHEMBL5429467

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Cc1n[nH]c2ccc(-c3nnc(C(F)(F)F)n3Cc3ccc(Cl)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429467
Phase Preclinical
Structure Type MOL
InChI Key OARDWOBZBKIVNO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.8
MW (Da)
4.85
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClF3N5
MW 391.78
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 8.32 8.32 4.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 4.82 nM 8.32 Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculoviru... 37029334

Literature References

PubMed DOI Target Context # Activities
37029334 10.1021/acs.jmedchem.2c01718 CDK8/Cyclin C 1
37029334 10.1021/acs.jmedchem.2c01718 MV4-11 1

Data from ChEMBL 36 via Core Engine