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Compound Detail

CHEMBL1877432

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COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1877432
Phase Preclinical
Structure Type MOL
InChI Key PHIBWBXSTIGLIN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
6.08
ALogP
4
HBA
1
HBD
57.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H22N2O2S
MW 462.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL5857
 IC50 6.63 6.63 233.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 IC50 = 233.02 nM 6.63 PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... -

Data from ChEMBL 36 via Core Engine