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Compound Detail

CHEMBL4580182

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Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580182
Phase Preclinical
Structure Type MOL
InChI Key WAFBRFOKLAXZBX-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
3.97
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.60
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 C19H16ClN5
MW 349.82
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.18

Activity Summary

IC50 5 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DOHH-2
CHEMBL2366181
 IC50 4.93 4.93 11810.0 1
HH
CHEMBL2366310
 IC50 4.74 4.74 18170.0 1
Farage
CHEMBL4483236
 IC50 4.73 4.73 18600.0 1
FEPD
CHEMBL614866
 IC50 4.51 4.51 31100.0 1
SU-DHL-8
CHEMBL4523562
 IC50 4.44 4.44 35960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DOHH-2 IC50 = 11810.0 nM 4.93 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
HH IC50 = 18170.0 nM 4.74 Antiproliferative activity against human HH cells assessed as reduction in cell ... 31400706
Farage IC50 = 18600.0 nM 4.73 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
FEPD IC50 = 31100.0 nM 4.51 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706
SU-DHL-8 IC50 = 35960.0 nM 4.44 Antiproliferative activity against human SUDHL8 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