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Compound Detail

CHEMBL4580938

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccc(Cl)cc34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580938
Phase Preclinical
Structure Type MOL
InChI Key GIVHXPXEVQTGMH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.47
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O4
MW 411.85
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.21 7.21 61.8 1
M14
CHEMBL614317
 IC50 7.19 7.19 64.9 1
WM164
CHEMBL4630701
 IC50 6.8 6.8 159.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 61.8 nM 7.21 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
M14 IC50 = 64.9 nM 7.19 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599
WM164 IC50 = 159.5 nM 6.8 Antiproliferative activity against human WM164 cells after 72 hrs by MTT assay 31251599

Literature References

PubMed DOI Target Context # Activities
31251599 10.1021/acs.jmedchem.9b00706 M14 1
31251599 10.1021/acs.jmedchem.9b00706 A-375 1
31251599 10.1021/acs.jmedchem.9b00706 WM164 1

Data from ChEMBL 36 via Core Engine