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Compound Detail

CHEMBL181508

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O=C(CS)NCCCCCNC(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181508
Phase Preclinical
Structure Type MOL
InChI Key PLDBDKOMOBRBCJ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
3.30
ALogP
3
HBA
3
HBD
58.2
PSA (Ų)
0.48
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 C20H24N2O2S
MW 356.49
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.1 4.1 80000.0 1
PC-3
CHEMBL390
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 80000.0 nM 4.1 Antiproliferative activity towards human HeLa cancer cells 15713393
PC-3 IC50 = 100000.0 nM 4.0 Antiproliferative activity against PC-3 cancer cells 15713393

Literature References

PubMed DOI Target Context # Activities
15713393 10.1016/j.bmcl.2005.01.006 HeLa 1
15713393 10.1016/j.bmcl.2005.01.006 Homo sapiens 1
15713393 10.1016/j.bmcl.2005.01.006 MCF7 1
15713393 10.1016/j.bmcl.2005.01.006 PC-3 1
15713393 10.1016/j.bmcl.2005.01.006 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine