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Compound Detail

CHEMBL3264916

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COc1ccc(/C=C(\NC(C)=O)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264916
Phase Preclinical
Structure Type MOL
InChI Key TZDUOMXLMZPDRG-NCEBDUOMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
3.22
ALogP
5
HBA
3
HBD
125.0
PSA (Ų)
0.42
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 C27H39N3O6
MW 501.62
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.59

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.8 7.8 15.8 1
HepG2
CHEMBL395
 IC50 7.2 7.2 63.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 15.8 nM 7.8 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968
HepG2 IC50 = 63.8 nM 7.2 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968

Literature References

PubMed DOI Target Context # Activities
24745968 10.1016/j.bmcl.2014.03.091 KB 1
24745968 10.1016/j.bmcl.2014.03.091 HepG2 1
24745968 10.1016/j.bmcl.2014.03.091 NON-PROTEIN TARGET 1
24745968 10.1016/j.bmcl.2014.03.091 MCF7 1

Data from ChEMBL 36 via Core Engine