Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4441550

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(O)c(C(=O)NCCc2ccc(-c3cnc(C)s3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441550
Phase Preclinical
Structure Type MOL
InChI Key VUQAAWJAZHRRTE-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.81
ALogP
5
HBA
2
HBD
71.5
PSA (Ų)
0.69
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 C20H20N2O3S
MW 368.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

EC50 6 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 EC50 6.0 6.0 1010.0 1
BJ
CHEMBL614358
 EC50 5.08 5.08 8247.9 1
B-ALL
CHEMBL4483287
 EC50 5.02 4.83 9490.0 2
UoC-B1
CHEMBL4513133
 EC50 4.61 4.61 24685.0 1
KOPN-8
CHEMBL4296456
 EC50 4.44 4.44 36280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 EC50 = 1010.0 nM 6.0 Antiproliferative activity against human NALM6 assessed as reduction in cell via... 30611980
BJ EC50 = 8247.9 nM 5.08 Antiproliferative activity against human BJ assessed as cell viability after 72 ... 30611980
B-ALL EC50 = 9490.0 nM 5.02 Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... 30611980
B-ALL EC50 = 22690.0 nM 4.64 Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass... 30611980
UoC-B1 EC50 = 24685.0 nM 4.61 Antiproliferative activity against human UOCB1 assessed as reduction in cell via... 30611980
KOPN-8 EC50 = 36280.0 nM 4.44 Antiproliferative activity against human KOPN8 assessed as reduction in cell via... 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