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Compound Detail

CHEMBL4567481

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COc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567481
Phase Preclinical
Structure Type MOL
InChI Key BZDJTXBHNTYSIP-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
4.11
ALogP
3
HBA
2
HBD
58.1
PSA (Ų)
0.76
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 C16H13ClN2O2
MW 300.75
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.03

Activity Summary

EC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 EC50 6.19 6.19 650.0 1
KOPN-8
CHEMBL4296456
 EC50 5.85 5.85 1400.0 1
SUP-B15
CHEMBL4296498
 EC50 5.28 5.28 5230.0 1
B-ALL
CHEMBL4483287
 EC50 5.09 4.825 8040.0 2
UoC-B1
CHEMBL4513133
 EC50 4.98 4.98 10550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 EC50 = 650.0 nM 6.19 Antiproliferative activity against human MV411 assessed as reduction in cell via... 30611980
KOPN-8 EC50 = 1400.0 nM 5.85 Antiproliferative activity against human KOPN8 assessed as reduction in cell via... 30611980
SUP-B15 EC50 = 5230.0 nM 5.28 Antiproliferative activity against human SUP-B15 assessed as reduction in cell v... 30611980
B-ALL EC50 = 8040.0 nM 5.09 Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... 30611980
UoC-B1 EC50 = 10550.0 nM 4.98 Antiproliferative activity against human UOCB1 assessed as reduction in cell via... 30611980
B-ALL EC50 = 27810.0 nM 4.56 Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass... 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