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Compound Detail

CHEMBL3264560

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CC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264560
Phase Preclinical
Structure Type MOL
InChI Key RLEKGJTWDKNLPO-DWDPRXLDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.46
ALogP
5
HBA
4
HBD
137.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N3O6
MW 447.53
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.33

Activity Summary

IC50 2 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.09 8.09 8.2 1
HepG2
CHEMBL395
 IC50 7.75 7.75 17.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 8.2 nM 8.09 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968
HepG2 IC50 = 17.8 nM 7.75 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