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Compound Detail

CHEMBL187214

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CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc(C)c(C)c1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187214
Phase Preclinical
Structure Type MOL
InChI Key WEXIALMUDFQIST-YIGHTBQESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

529.8
MW (Da)
4.69
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.32
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 C31H51N3O4
MW 529.77
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 1.04

Activity Summary

IC50 3 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.04 7.83 9.1 2
KB
CHEMBL398
 IC50 6.72 6.72 191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 9.1 nM 8.04 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 24.0 nM 7.62 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
KB IC50 = 191.0 nM 6.72 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