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Compound Detail

CHEMBL5188999

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COc1cc(OC)c(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188999
Phase Preclinical
Structure Type MOL
InChI Key XKGXFFLNAJDQLG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
4.86
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20O6
MW 404.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.75

Activity Summary

IC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 205.0 nM 6.69 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

Data from ChEMBL 36 via Core Engine