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Compound Detail

CHEMBL4163251

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cccc(C)c34)n2)cc2c1OC=CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163251
Phase Preclinical
Structure Type MOL
InChI Key HTOSHHUVUWWOTA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.35
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O4
MW 387.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness 0.11

Activity Summary

IC50 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 8.21 8.21 6.1 1
M14
CHEMBL614317
 IC50 8.21 8.21 6.1 1
RPMI-7951
CHEMBL612447
 IC50 8.06 8.06 8.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 6.1 nM 8.21 Cytotoxicity in human A375 cells assessed as reduction in cell viability incubat... 30122035
M14 IC50 = 6.1 nM 8.21 Cytotoxicity in human M14 cells assessed as reduction in cell viability incubate... 30122035
RPMI-7951 IC50 = 8.8 nM 8.06 Cytotoxicity in human RPMI7951 cells assessed as reduction in cell viability inc... 30122035

Literature References

PubMed DOI Target Context # Activities
30122035 10.1021/acs.jmedchem.8b00827 A-375 1
30122035 10.1021/acs.jmedchem.8b00827 M14 1
30122035 10.1021/acs.jmedchem.8b00827 RPMI-7951 1

Data from ChEMBL 36 via Core Engine