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Compound Detail

CHEMBL4879370

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COc1cc(-c2cccc3[nH]c(-c4cccc(C#N)c4)nc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4879370
Phase Preclinical
Structure Type MOL
InChI Key NQQBWAKTSAWCRU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.79
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O3
MW 385.42
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.21 5.21 6187.0 1
B16-F10
CHEMBL612656
 IC50 5.21 5.21 6187.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6187.0 nM 5.21 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562
B16-F10 IC50 = 6187.0 nM 5.21 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562

Literature References

PubMed DOI Target Context # Activities
33788562 10.1021/acs.jmedchem.0c01837 MCF7 1
33788562 10.1021/acs.jmedchem.0c01837 A549 1
33788562 10.1021/acs.jmedchem.0c01837 HeLa 1
33788562 10.1021/acs.jmedchem.0c01837 B16-F10 1

Data from ChEMBL 36 via Core Engine