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Compound Detail

CHEMBL3264574

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CC(=O)N/C(=C\c1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264574
Phase Preclinical
Structure Type MOL
InChI Key IQSQCWKBVDZQNC-QHNZJCHESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

521.7
MW (Da)
4.36
ALogP
4
HBA
3
HBD
115.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N3O5
MW 521.66
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.56

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.89 7.89 13.0 1
KB
CHEMBL398
 IC50 7.16 7.16 69.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 13.0 nM 7.89 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968
KB IC50 = 69.7 nM 7.16 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968

Literature References

PubMed DOI Target Context # Activities
24745968 10.1016/j.bmcl.2014.03.091 HepG2 1
24745968 10.1016/j.bmcl.2014.03.091 KB 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