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Compound Detail

CHEMBL3264554

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CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccsc1)NC(C)=O)C(C)(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264554
Phase Preclinical
Structure Type MOL
InChI Key DLHHSYNCBXPOTI-PNAQWGLRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
3.41
ALogP
6
HBA
3
HBD
113.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N3O5S
MW 491.65
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.06

Activity Summary

IC50 3 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.24 7.24 57.6 1
KB
CHEMBL398
 IC50 6.97 6.97 107.4 1
MCF7
CHEMBL387
 IC50 6.69 6.69 203.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 57.6 nM 7.24 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968
KB IC50 = 107.4 nM 6.97 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968
MCF7 IC50 = 203.0 nM 6.69 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte... 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 MCF7 1
24745968 10.1016/j.bmcl.2014.03.091 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine