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Compound Detail

CHEMBL4471998

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CCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(-c3ccc(N4CCNCC4)nc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471998
Phase Preclinical
Structure Type MOL
InChI Key FUNUJKSRMLPHFF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
3.58
ALogP
9
HBA
3
HBD
116.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N9O
MW 501.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.54

Activity Summary

IC50 3 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.41 5.41 3940.0 1
HepG2
CHEMBL395
 IC50 5.24 5.24 5720.0 1
A549
CHEMBL392
 IC50 5.21 5.21 6130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3940.0 nM 5.41 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
HepG2 IC50 = 5720.0 nM 5.24 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
A549 IC50 = 6130.0 nM 5.21 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 A549 1
31610375 10.1016/j.ejmech.2019.111728 HCT-116 1
31610375 10.1016/j.ejmech.2019.111728 HepG2 1

Data from ChEMBL 36 via Core Engine