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Compound Detail

CHEMBL186812

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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(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186812
Phase Preclinical
Structure Type MOL
InChI Key SHCSFCZXLYKOQM-ZYRIPLEJSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
4.36
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 C27H42BrN3O4
MW 552.55
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.29

Activity Summary

IC50 3 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.74 8.565 1.8 2
KB
CHEMBL398
 IC50 6.83 6.83 148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 1.8 nM 8.74 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 4.1 nM 8.39 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
KB IC50 = 148.0 nM 6.83 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