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Compound Detail

CHEMBL4438621

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

Basic Information

ChEMBL ID CHEMBL4438621
Phase Preclinical
Structure Type MOL
InChI Key XMOAWCQEIPDLKM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
3.67
ALogP
9
HBA
2
HBD
107.9
PSA (Ų)
0.40
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 C28H35N9O
MW 513.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.29 5.29 5170.0 1
HepG2
CHEMBL395
 IC50 5.12 5.12 7630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 5170.0 nM 5.29 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 31610375
HepG2 IC50 = 7630.0 nM 5.12 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