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Compound Detail

CHEMBL5176173

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O=C(c1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176173
Phase Preclinical
Structure Type MOL
InChI Key MVNMSJKQMNWECK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.88
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O4
MW 426.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 7.14 7.14 72.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.9 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 72.0 nM 7.14 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
35536548 10.1021/acs.jmedchem.2c00356 ADMET 1

Data from ChEMBL 36 via Core Engine