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

CHEMBL4175749

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
CCCCn1cc(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 CHEMBL4175749
Phase Preclinical
Structure Type MOL
InChI Key NUTKRFLCOCQKQW-JXXGGQSTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

867.1
MW (Da)
5.25
ALogP
7
HBA
7
HBD
192.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H62N8O5
MW 867.11
Aromatic Rings 6
Heavy Atoms 64
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 9.0 9.0 1.0 1
DMS-79
CHEMBL614286
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1.01 nM 9.0 Cytotoxicity against human H69 cells assessed as decrease in cell viability afte... 28595067
DMS-79 IC50 = 1.43 nM 8.85 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 DMS-79 15
28595067 10.1016/j.ejmech.2017.05.053 ADMET 11
28595067 10.1016/j.ejmech.2017.05.053 NCI-H69 6

Data from ChEMBL 36 via Core Engine