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Compound Detail

CHEMBL4440483

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Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C2CCCC2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440483
Phase Preclinical
Structure Type MOL
InChI Key SSUCDWGINFQCOX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
4.98
ALogP
10
HBA
2
HBD
134.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41N9O3
MW 599.74
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.0 6.0 1010.0 1
HepG2
CHEMBL395
 IC50 5.79 5.79 1620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1010.0 nM 6.0 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
HepG2 IC50 = 1620.0 nM 5.79 Antiproliferative activity against human HepG2 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