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Compound Detail

CHEMBL4589145

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CCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589145
Phase Preclinical
Structure Type MOL
InChI Key JAFDUAVNPINXOF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.9
MW (Da)
3.76
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClN6O
MW 374.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.18

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.7 6.7 200.0 1
HCT-116
CHEMBL394
 IC50 5.88 5.88 1330.0 1
A549
CHEMBL392
 IC50 5.82 5.82 1510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 1330.0 nM 5.88 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
A549 IC50 = 1510.0 nM 5.82 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 31610375

Literature References

PubMed DOI Target Context # Activities
31610375 10.1016/j.ejmech.2019.111728 Histone-lysine N-methyltransferase EZH2 2
31610375 10.1016/j.ejmech.2019.111728 HepG2 1
31610375 10.1016/j.ejmech.2019.111728 A549 1
31610375 10.1016/j.ejmech.2019.111728 HCT-116 1

Data from ChEMBL 36 via Core Engine