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Compound Detail

CHEMBL372006

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O=S(=O)(Oc1ccc2[nH]cc(C3CCNCC3)c2c1)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372006
Phase Preclinical
Structure Type MOL
InChI Key VYCLRWMLOXLEMB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.68
ALogP
4
HBA
2
HBD
71.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F2N2O3S
MW 392.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573

Literature References

PubMed DOI Target Context # Activities
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine