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Compound Detail

CHEMBL186197

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

Basic Information

ChEMBL ID CHEMBL186197
Phase Preclinical
Structure Type MOL
InChI Key HMKGRLPMFXNGLP-ZYRIPLEJSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

541.7
MW (Da)
4.62
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.38
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 C28H42F3N3O4
MW 541.66
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 1.05

Activity Summary

IC50 3 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 9.19 8.98 0.7 2
KB
CHEMBL398
 IC50 7.37 7.37 42.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 0.65 nM 9.19 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 1.7 nM 8.77 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
KB IC50 = 42.7 nM 7.37 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 Mus musculus 5
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