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Compound Detail

CHEMBL3264570

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

Basic Information

ChEMBL ID CHEMBL3264570
Phase Preclinical
Structure Type MOL
InChI Key WWFUDPRPNSFFPU-LCAQOTFOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
3.75
ALogP
6
HBA
2
HBD
104.8
PSA (Ų)
0.37
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 C26H39N3O5S
MW 505.68
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.06

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.82 7.82 15.0 1
KB
CHEMBL398
 IC50 6.7 6.7 202.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 15.0 nM 7.82 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968
KB IC50 = 202.0 nM 6.7 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