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Compound Detail

CHEMBL4529244

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COc1cc(C(=O)c2c[nH]c(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529244
Phase Preclinical
Structure Type MOL
InChI Key CBDCJMIWSIDDKK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.81
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.50
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 C21H19N3O4
MW 377.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WM164
CHEMBL4630701
 IC50 8.21 8.21 6.1 1
A-375
CHEMBL613859
 IC50 8.07 8.07 8.6 1
M14
CHEMBL614317
 IC50 7.73 7.73 18.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WM164 IC50 = 6.1 nM 8.21 Antiproliferative activity against human WM164 cells after 72 hrs by MTT assay 31251599
A-375 IC50 = 8.6 nM 8.07 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
M14 IC50 = 18.5 nM 7.73 Antiproliferative activity against human M14 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