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Compound Detail

CHEMBL4168560

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CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168560
Phase Preclinical
Structure Type MOL
InChI Key UGKJHIFSCKUAKA-CTLZPSQBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

825.0
MW (Da)
3.99
ALogP
7
HBA
7
HBD
192.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H56N8O5
MW 825.03
Aromatic Rings 6
Heavy Atoms 61
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.4 8.4 4.0 1
DMS-79
CHEMBL614286
 IC50 8.39 8.39 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 3.98 nM 8.4 Cytotoxicity against human H69 cells assessed as decrease in cell viability afte... 28595067
DMS-79 IC50 = 4.03 nM 8.39 Cytotoxicity against human DMS79 cells assessed as decrease in cell viability af... 28595067

Literature References

PubMed DOI Target Context # Activities
28595067 10.1016/j.ejmech.2017.05.053 NCI-H69 1
28595067 10.1016/j.ejmech.2017.05.053 DMS-79 1

Data from ChEMBL 36 via Core Engine