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Compound Detail

CHEMBL410315

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CC(NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410315
Phase Preclinical
Structure Type MOL
InChI Key FZQYVSVNAAICAM-YSYXNDDBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.63
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.45
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 C25H26N2O3S
MW 434.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 Ki = 1500.0 nM 5.82 Inhibition of human Eg5 basal ATPase activity 18266314

Literature References

PubMed DOI Target Context # Activities
18266314 10.1021/jm070606z HeLa 1
18266314 10.1021/jm070606z Kinesin-like protein KIF11 1

Data from ChEMBL 36 via Core Engine