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Compound Detail

CHEMBL1714537

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C=CC[C@@H](CC/C=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1714537
Phase Preclinical
Structure Type MOL
InChI Key SSJXRCYFOOLEKV-NDGVNHDXSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.6
MW (Da)
5.98
ALogP
3
HBA
0
HBD
21.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H33NOS
MW 359.58
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.31

Activity Summary

IC50 4 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.43 4.8467 3720.0 3
Tubulin
CHEMBL2095182
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3720.0 nM 5.43 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Tubulin IC50 = 4800.0 nM 5.32 Inhibition of tubulin polymerization in human ovarian cancer cell lines 11960501
Unchecked IC50 = 15300.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 50800.0 nM 4.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
11960501 10.1021/jm0105171 A2780 1
11960501 10.1021/jm0105171 Tubulin 1
11960501 10.1021/jm0105171 MCF7 1

Data from ChEMBL 36 via Core Engine