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Compound Detail

CHEMBL4463235

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COc1ccc(O)c(-c2cc(-c3cc(Cl)ccc3O)[nH]n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463235
Phase Preclinical
Structure Type MOL
InChI Key KHQYIJPKWVQORP-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

316.7
MW (Da)
3.82
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClN2O3
MW 316.74
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.84

Activity Summary

EC50 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 EC50 8.3 8.3 5.0 1
B-ALL
CHEMBL4483287
 EC50 5.31 5.13 4940.0 2
UoC-B1
CHEMBL4513133
 EC50 4.87 4.87 13640.0 1
KOPN-8
CHEMBL4296456
 EC50 4.8 4.8 15790.0 1
BJ
CHEMBL614358
 EC50 4.6 4.6 25054.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 EC50 = 5.0 nM 8.3 Antiproliferative activity against human NALM6 assessed as reduction in cell via... 30611980
B-ALL EC50 = 4940.0 nM 5.31 Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... 30611980
B-ALL EC50 = 11160.0 nM 4.95 Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass... 30611980
UoC-B1 EC50 = 13640.0 nM 4.87 Antiproliferative activity against human UOCB1 assessed as reduction in cell via... 30611980
KOPN-8 EC50 = 15790.0 nM 4.8 Antiproliferative activity against human KOPN8 assessed as reduction in cell via... 30611980
BJ EC50 = 25054.3 nM 4.6 Antiproliferative activity against human BJ assessed as cell viability after 72 ... 30611980

Literature References

PubMed DOI Target Context # Activities
30611980 10.1016/j.ejmech.2018.12.059 B-ALL 2
30611980 10.1016/j.ejmech.2018.12.059 NALM-6 1
30611980 10.1016/j.ejmech.2018.12.059 UoC-B1 1
30611980 10.1016/j.ejmech.2018.12.059 KOPN-8 1
30611980 10.1016/j.ejmech.2018.12.059 SUP-B15 1
30611980 10.1016/j.ejmech.2018.12.059 MV4-11 1
30611980 10.1016/j.ejmech.2018.12.059 K562 1
30611980 10.1016/j.ejmech.2018.12.059 Unchecked 1
30611980 10.1016/j.ejmech.2018.12.059 BJ 1

Data from ChEMBL 36 via Core Engine