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Compound Detail

CHEMBL5194811

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O=c1cc(-c2ccccc2)oc2cc(-c3ccc(C(F)(F)F)cc3)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194811
Phase Preclinical
Structure Type MOL
InChI Key GIBNSMTXCIZHIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
5.85
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13F3O3
MW 382.34
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 5.68 5.68 2110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 2110.0 nM 5.68 Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed i... 35536548

Literature References

PubMed DOI Target Context # Activities
35536548 10.1021/acs.jmedchem.2c00356 CDK8/Cyclin C 2
35536548 10.1021/acs.jmedchem.2c00356 BMDC 1
35536548 10.1021/acs.jmedchem.2c00356 Unchecked 1

Data from ChEMBL 36 via Core Engine