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Compound Detail

CHEMBL408072

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NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408072
Phase Preclinical
Structure Type MOL
InChI Key XZOWICPSVWHCTC-UHFFFAOYSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

319.5
MW (Da)
4.67
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NS
MW 319.47
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.33

Activity Summary

Ki 5 meas. best 6.82
IC50 2 meas. best 6.62
EC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 Ki 6.82 6.734 150.0 5
Kinesin-like protein KIF11
CHEMBL4581
 IC50 6.62 6.51 241.2 2
HeLa
CHEMBL399
 EC50 5.97 5.97 1080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 Ki = 150.0 nM 6.82 Inhibition of human Eg5 basal ATPase activity 18266314
Kinesin-like protein KIF11 Ki = 152.3 nM 6.82 Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... 22248262
Kinesin-like protein KIF11 Ki = 156.1 nM 6.81 Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity 21344920
Kinesin-like protein KIF11 IC50 = 241.2 nM 6.62 Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate de... 22749640
Kinesin-like protein KIF11 Ki = 245.5 nM 6.61 Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... 22248262
Kinesin-like protein KIF11 Ki = 245.0 nM 6.61 Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) mo... 23394180
Kinesin-like protein KIF11 IC50 = 395.61 nM 6.4 Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase act... 21344920
HeLa EC50 = 1080.0 nM 5.97 Induction of mitotic arrest in human HeLa cells assessed as monoastral spindle f... 18266314

Literature References

PubMed DOI Target Context # Activities
21344920 10.1021/jm100991m NON-PROTEIN TARGET 6
21344920 10.1021/jm100991m LLC-PK1 4
18266314 10.1021/jm070606z HeLa 3
21344920 10.1021/jm100991m Kinesin-like protein KIF11 2
22248262 10.1021/jm201195m Kinesin-like protein KIF11 2
18266314 10.1021/jm070606z Kinesin-like protein KIF11 1
21344920 10.1021/jm100991m MDCK-II 1
21344920 10.1021/jm100991m Molecular identity unknown 1
22248262 10.1021/jm201195m K562 1
22248262 10.1021/jm201195m HCT-116 1
22248262 10.1021/jm201195m ADMET 1
22248262 10.1021/jm201195m NCI-H1299 1
22248262 10.1021/jm201195m BXPC-3 1
22749640 10.1016/j.ejmech.2012.05.034 Kinesin-like protein KIF11 1
23394180 10.1021/jm3014597 Kinesin-like protein KIF11 1
23394180 10.1021/jm3014597 K562 1

Data from ChEMBL 36 via Core Engine