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Compound Detail

CHEMBL366258

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CCc1cccc(C(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366258
Phase Preclinical
Structure Type MOL
InChI Key DCMKGHBBBBUFAJ-NKFIOLHFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
4.16
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.40
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 C29H47N3O4
MW 501.71
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 1.23

Activity Summary

IC50 3 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 9.1 8.92 0.8 2
KB
CHEMBL398
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 0.79 nM 9.1 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
KB 3-1 IC50 = 1.8 nM 8.74 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
KB IC50 = 62.0 nM 7.21 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