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

CHEMBL362723

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)c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362723
Phase Preclinical
Structure Type MOL
InChI Key NAPDXKBIBIDULR-FXTBFKDFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
3.88
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41F2N3O4
MW 509.64
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 1.21

Activity Summary

IC50 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.21 8.0 6.2 2
KB
CHEMBL398
 IC50 6.34 6.34 457.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 6.2 nM 8.21 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 16.2 nM 7.79 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
KB IC50 = 457.0 nM 6.34 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