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Compound Detail

CHEMBL186809

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

Basic Information

ChEMBL ID CHEMBL186809
Phase Preclinical
Structure Type MOL
InChI Key VLFDLWROXGVVCB-FXTBFKDFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

609.6
MW (Da)
5.63
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41F6N3O4
MW 609.65
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 1.04

Activity Summary

IC50 3 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 7.77 7.745 17.0 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 = 17.0 nM 7.77 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 19.0 nM 7.72 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