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Compound Detail

CHEMBL5177445

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O=C(Nc1cccc(C(F)(F)F)c1)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177445
Phase Preclinical
Structure Type MOL
InChI Key YQMUQQNGCPPQFR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
4.07
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F3N4O2
MW 454.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 5.94 5.94 1140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 1140.0 nM 5.94 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