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Compound Detail

CHEMBL4560549

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Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C(C)C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560549
Phase Preclinical
Structure Type MOL
InChI Key NYINMEDAXXMOQH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

573.7
MW (Da)
4.44
ALogP
10
HBA
2
HBD
134.2
PSA (Ų)
0.34
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 C30H39N9O3
MW 573.70
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.31 6.31 490.0 1
HCT-116
CHEMBL394
 IC50 5.38 5.38 4140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 490.0 nM 6.31 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 4140.0 nM 5.38 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