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Compound Detail

CHEMBL4640783

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Cn1nc(-c2ccn(C)c(=O)c2)nc2c(=O)n(C)c(=O)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640783
Phase Preclinical
Structure Type MOL
InChI Key LERJGQREHPDORE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
-1.26
ALogP
9
HBA
0
HBD
104.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N6O3
MW 300.28
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.35 5.35 4500.0 1
A549
CHEMBL392
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31784197
A549 IC50 = 8800.0 nM 5.06 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31784197

Literature References

PubMed DOI Target Context # Activities
31784197 10.1016/j.bmc.2019.115128 ADMET 3
31784197 10.1016/j.bmc.2019.115128 Lysine-specific demethylase 4C 1
31784197 10.1016/j.bmc.2019.115128 HepG2 1
31784197 10.1016/j.bmc.2019.115128 A549 1
31784197 10.1016/j.bmc.2019.115128 Unchecked 1

Data from ChEMBL 36 via Core Engine