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Compound Detail

CHEMBL4469165

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Cc1cc(C)c(CNc2nc(-c3ccc(CN4CCOCC4)cc3)nc3c2ncn3C2CCCC2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469165
Phase Preclinical
Structure Type MOL
InChI Key ZVWKJOPMKFHTIT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
4.36
ALogP
8
HBA
2
HBD
101.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N7O2
MW 513.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.71 5.71 1930.0 1
HCT-116
CHEMBL394
 IC50 5.61 5.61 2460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1930.0 nM 5.71 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 2460.0 nM 5.61 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