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Compound Detail

CHEMBL4164039

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C=CC(C)(C)n1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164039
Phase Preclinical
Structure Type MOL
InChI Key SKKNGFBJNPJAFT-JXXGGQSTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

879.1
MW (Da)
5.37
ALogP
7
HBA
7
HBD
192.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H62N8O5
MW 879.12
Aromatic Rings 6
Heavy Atoms 65
NP-Likeness 0.09

Activity Summary

IC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.55 8.55 2.8 1
DMS-79
CHEMBL614286
 IC50 8.36 8.36 4.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 2.84 nM 8.55 Cytotoxicity against human H69 cells assessed as decrease in cell viability afte... 28595067
DMS-79 IC50 = 4.37 nM 8.36 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 ADMET 9
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