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Compound Detail

CHEMBL4445279

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Nc1ncnc2c1c(-c1ccc(Br)cc1)nn2CC(Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445279
Phase Preclinical
Structure Type MOL
InChI Key FLTCIVPHJFXSOA-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

428.7
MW (Da)
4.82
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrClN5
MW 428.72
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DOHH-2
CHEMBL2366181
 IC50 4.96 4.96 10990.0 1
SU-DHL-8
CHEMBL4523562
 IC50 4.93 4.93 11850.0 1
HH
CHEMBL2366310
 IC50 4.91 4.91 12440.0 1
Farage
CHEMBL4483236
 IC50 4.87 4.87 13610.0 1
HuT78
CHEMBL613978
 IC50 4.68 4.68 21050.0 1
H9
CHEMBL614806
 IC50 4.66 4.66 21700.0 1
FEPD
CHEMBL614866
 IC50 4.66 4.66 21700.0 1
SU-DHL-6
CHEMBL4296496
 IC50 4.34 4.34 45640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DOHH-2 IC50 = 10990.0 nM 4.96 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
SU-DHL-8 IC50 = 11850.0 nM 4.93 Antiproliferative activity against human SUDHL8 cells assessed as reduction in c... 31400706
HH IC50 = 12440.0 nM 4.91 Antiproliferative activity against human HH cells assessed as reduction in cell ... 31400706
Farage IC50 = 13610.0 nM 4.87 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
HuT78 IC50 = 21050.0 nM 4.68 Antiproliferative activity against human HUT78 cells assessed as reduction in ce... 31400706
FEPD IC50 = 21700.0 nM 4.66 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706
H9 IC50 = 21700.0 nM 4.66 Antiproliferative activity against human H9 cells assessed as reduction in cell ... 31400706
SU-DHL-6 IC50 = 45640.0 nM 4.34 Antiproliferative activity against human SUDHL6 cells assessed as reduction in c... 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