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Compound Detail

CHEMBL4464464

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Cc1cc(C)c(CNc2nc(-c3ccc(CN4CCOCC4)cc3)nc3c2ncn3C(C)C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464464
Phase Preclinical
Structure Type MOL
InChI Key WWNBDQCJZHNINH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.82
ALogP
8
HBA
2
HBD
101.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N7O2
MW 487.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.03 6.03 930.0 1
HCT-116
CHEMBL394
 IC50 5.1 5.1 8010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 930.0 nM 6.03 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 8010.0 nM 5.1 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375

Literature References

PubMed DOI Target Context # Activities
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