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Compound Detail

CHEMBL4472104

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

Basic Information

ChEMBL ID CHEMBL4472104
Phase Preclinical
Structure Type MOL
InChI Key DEQSUXWEYVYPRZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.3
MW (Da)
4.58
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.42
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 C21H18BrN3O4
MW 456.30
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M14
CHEMBL614317
 IC50 6.98 6.98 104.3 1
A-375
CHEMBL613859
 IC50 6.79 6.79 164.2 1
WM164
CHEMBL4630701
 IC50 6.36 6.36 441.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M14 IC50 = 104.3 nM 6.98 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599
A-375 IC50 = 164.2 nM 6.79 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
WM164 IC50 = 441.7 nM 6.36 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