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

CHEMBL187085

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](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C(C)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187085
Phase Preclinical
Structure Type MOL
InChI Key IYDSIAYNMXOHGJ-AULKDKKBSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
3.80
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H45N3O5
MW 515.70
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.25

Activity Summary

IC50 3 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.72 8.48 1.9 2
KB
CHEMBL398
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 1.9 nM 8.72 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 5.8 nM 8.24 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
KB IC50 = 370.0 nM 6.43 Concentration required to kill human epidermoid KBV1 cell lines containing very ... 15454219

Literature References

PubMed DOI Target Context # Activities
15454219 10.1016/j.bmcl.2004.08.024 KB 3-1 2
15454219 10.1016/j.bmcl.2004.08.024 Bos taurus 2
15454219 10.1016/j.bmcl.2004.08.024 KB 1

Data from ChEMBL 36 via Core Engine