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Compound Detail

CHEMBL4464645

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Cc1ccc(-c2nn(CCc3ccccc3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464645
Phase Preclinical
Structure Type MOL
InChI Key YNBSYWAMRUKAMA-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.63
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.62
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 C20H19N5
MW 329.41
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DOHH-2
CHEMBL2366181
 IC50 5.01 5.01 9740.0 1
Farage
CHEMBL4483236
 IC50 4.8 4.8 15980.0 1
HH
CHEMBL2366310
 IC50 4.76 4.76 17260.0 1
FEPD
CHEMBL614866
 IC50 4.67 4.67 21540.0 1
SU-DHL-8
CHEMBL4523562
 IC50 4.43 4.43 37030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DOHH-2 IC50 = 9740.0 nM 5.01 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
Farage IC50 = 15980.0 nM 4.8 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
HH IC50 = 17260.0 nM 4.76 Antiproliferative activity against human HH cells assessed as reduction in cell ... 31400706
FEPD IC50 = 21540.0 nM 4.67 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706
SU-DHL-8 IC50 = 37030.0 nM 4.43 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