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Compound Detail

CHEMBL5086430

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C=CC(=O)NCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086430
Phase Preclinical
Structure Type MOL
InChI Key LYWRPGCUKNVQCF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

577.0
MW (Da)
2.56
ALogP
8
HBA
4
HBD
148.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29ClN8O4
MW 577.05
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.78 5.78 1680.0 1
HeLa
CHEMBL399
 IC50 5.47 5.47 3410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1680.0 nM 5.78 Antiproliferative activity against human HCT-116 cell line assessed as cell grow... 34757216
HeLa IC50 = 3410.0 nM 5.47 Antiproliferative activity against human HeLa cell line assessed as cell growth ... 34757216

Literature References

PubMed DOI Target Context # Activities
34757216 10.1016/j.bmcl.2021.128433 HeLa 1
34757216 10.1016/j.bmcl.2021.128433 HCT-116 1
34757216 10.1016/j.bmcl.2021.128433 MDA-MB-231 1
34757216 10.1016/j.bmcl.2021.128433 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine