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Compound Detail

CHEMBL4573583

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CCCc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573583
Phase Preclinical
Structure Type MOL
InChI Key WQSGFLXKMFIUCR-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
5.01
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN5
MW 391.91
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 8 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DOHH-2
CHEMBL2366181
 IC50 5.36 5.36 4380.0 1
H9
CHEMBL614806
 IC50 5.32 5.32 4740.0 1
SU-DHL-8
CHEMBL4523562
 IC50 5.17 5.17 6720.0 1
HuT78
CHEMBL613978
 IC50 5.0 5.0 9900.0 1
FEPD
CHEMBL614866
 IC50 4.54 4.54 29150.0 1
Farage
CHEMBL4483236
 IC50 4.53 4.53 29360.0 1
SU-DHL-6
CHEMBL4296496
 IC50 4.51 4.51 31110.0 1
HH
CHEMBL2366310
 IC50 4.31 4.31 48530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DOHH-2 IC50 = 4380.0 nM 5.36 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
H9 IC50 = 4740.0 nM 5.32 Antiproliferative activity against human H9 cells assessed as reduction in cell ... 31400706
SU-DHL-8 IC50 = 6720.0 nM 5.17 Antiproliferative activity against human SUDHL8 cells assessed as reduction in c... 31400706
HuT78 IC50 = 9900.0 nM 5.0 Antiproliferative activity against human HUT78 cells assessed as reduction in ce... 31400706
FEPD IC50 = 29150.0 nM 4.54 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706
Farage IC50 = 29360.0 nM 4.53 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
SU-DHL-6 IC50 = 31110.0 nM 4.51 Antiproliferative activity against human SUDHL6 cells assessed as reduction in c... 31400706
HH IC50 = 48530.0 nM 4.31 Antiproliferative activity against human HH cells assessed as reduction in cell ... 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