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Compound Detail

CHEMBL4463671

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CCc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463671
Phase Preclinical
Structure Type MOL
InChI Key RGLUWOWITHGJPS-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
4.62
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5
MW 377.88
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.91

Activity Summary

IC50 8 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-8
CHEMBL4523562
 IC50 4.76 4.76 17470.0 1
HH
CHEMBL2366310
 IC50 4.68 4.68 21080.0 1
DOHH-2
CHEMBL2366181
 IC50 4.67 4.67 21180.0 1
FEPD
CHEMBL614866
 IC50 4.67 4.67 21530.0 1
Farage
CHEMBL4483236
 IC50 4.64 4.64 22740.0 1
H9
CHEMBL614806
 IC50 4.62 4.62 24170.0 1
SU-DHL-6
CHEMBL4296496
 IC50 4.53 4.53 29680.0 1
HuT78
CHEMBL613978
 IC50 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-8 IC50 = 17470.0 nM 4.76 Antiproliferative activity against human SUDHL8 cells assessed as reduction in c... 31400706
HH IC50 = 21080.0 nM 4.68 Antiproliferative activity against human HH cells assessed as reduction in cell ... 31400706
DOHH-2 IC50 = 21180.0 nM 4.67 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
FEPD IC50 = 21530.0 nM 4.67 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706
Farage IC50 = 22740.0 nM 4.64 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
H9 IC50 = 24170.0 nM 4.62 Antiproliferative activity against human H9 cells assessed as reduction in cell ... 31400706
SU-DHL-6 IC50 = 29680.0 nM 4.53 Antiproliferative activity against human SUDHL6 cells assessed as reduction in c... 31400706
HuT78 IC50 = 58000.0 nM 4.24 Antiproliferative activity against human HUT78 cells assessed as reduction in ce... 31400706

Literature References

PubMed DOI Target Context # Activities
31400706 10.1016/j.ejmech.2019.07.048 DOHH-2 1
31400706 10.1016/j.ejmech.2019.07.048 Farage 1
31400706 10.1016/j.ejmech.2019.07.048 SU-DHL-8 1
31400706 10.1016/j.ejmech.2019.07.048 SU-DHL-6 1
31400706 10.1016/j.ejmech.2019.07.048 HuT78 1
31400706 10.1016/j.ejmech.2019.07.048 FEPD 1
31400706 10.1016/j.ejmech.2019.07.048 H9 1
31400706 10.1016/j.ejmech.2019.07.048 HH 1

Data from ChEMBL 36 via Core Engine