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Compound Detail

CHEMBL5410715

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COCc1cc2cccc(NC(C)=C3C(=O)CC(c4ccccc4)CC3=O)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410715
Phase Preclinical
Structure Type MOL
InChI Key HPKIQGFGVRGFRW-HAHDFKILSA-N
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.98
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23NO4
MW 389.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 7.64
Kd 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 Kd 8.52 8.52 3.0 1
A2780
CHEMBL614004
 IC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 7.41 7.41 39.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 7.1 10^6/M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin Kd = 3.0 nM 8.52 Displacement of fluorescent probe (R)-(+)-ethyl 5-amino2-methyl-1,2-dihydro-3-ph... 38294341
A2780 IC50 = 23.0 nM 7.64 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 38294341
Unchecked IC50 = 39.0 nM 7.41 Antiproliferative activity against human A2780AD cells overexpressing P-gp asses... 38294341

Literature References

PubMed DOI Target Context # Activities
38294341 10.1021/acs.jmedchem.3c01775 Unchecked 2
38294341 10.1021/acs.jmedchem.3c01775 Tubulin 2
38294341 10.1021/acs.jmedchem.3c01775 A2780 1

Data from ChEMBL 36 via Core Engine