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Compound Detail

CHEMBL1700821

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Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1700821
Phase Preclinical
Structure Type MOL
InChI Key BWDXXFYLFJLISK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
3.83
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N2O5S2
MW 518.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -2.36

Activity Summary

IC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL5857
 IC50 5.9 5.9 1248.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 IC50 = 1248.0 nM 5.9 PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... -

Data from ChEMBL 36 via Core Engine