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Compound Detail

CHEMBL4562454

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Cc1cc(C)c(CNc2nc(-c3ccc(N4CCOCC4)cc3)nc3c2ncn3C(C)C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562454
Phase Preclinical
Structure Type MOL
InChI Key NGVKMZIJGOKEQG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.83
ALogP
8
HBA
2
HBD
101.0
PSA (Ų)
0.44
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 C26H31N7O2
MW 473.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.99 5.99 1030.0 1
HepG2
CHEMBL395
 IC50 5.96 5.96 1110.0 1
A549
CHEMBL392
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
HepG2 IC50 = 1110.0 nM 5.96 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
A549 IC50 = 4300.0 nM 5.37 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 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