Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4171911

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171911
Phase Preclinical
Structure Type MOL
InChI Key DRYABMBZFPAGHW-CTLZPSQBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

811.0
MW (Da)
3.98
ALogP
6
HBA
8
HBD
203.1
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 C47H54N8O5
MW 811.00
Aromatic Rings 6
Heavy Atoms 60
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DMS-79
CHEMBL614286
 IC50 7.64 7.64 23.0 1
NCI-H69
CHEMBL614805
 IC50 7.51 7.51 30.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DMS-79 IC50 = 23.0 nM 7.64 Cytotoxicity against human DMS79 cells assessed as decrease in cell viability af... 28595067
NCI-H69 IC50 = 30.74 nM 7.51 Cytotoxicity against human H69 cells assessed as decrease in cell viability afte... 28595067

Literature References

PubMed DOI Target Context # Activities
28595067 10.1016/j.ejmech.2017.05.053 DMS-79 9
28595067 10.1016/j.ejmech.2017.05.053 NCI-H69 1

Data from ChEMBL 36 via Core Engine