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Compound Detail

CHEMBL196144

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CCOC(=O)/C=C/C1=C(SCC)c2cc(C)n(-c3ccccc3)c2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196144
Phase Preclinical
Structure Type MOL
InChI Key KUMYTKQYWVAQFM-WYMLVPIESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
5.32
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO2S
MW 367.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.8 4.8 16000.0 1
LoVo
CHEMBL614721
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 16000.0 nM 4.8 Cytotoxicity against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM 15837311
LoVo IC50 = 16000.0 nM 4.8 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4... 15837311

Literature References

PubMed DOI Target Context # Activities
15837311 10.1016/j.bmcl.2005.03.016 HL-60 1
15837311 10.1016/j.bmcl.2005.03.016 LoVo 1

Data from ChEMBL 36 via Core Engine