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Compound Detail

CHEMBL2206383

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CC(C)N(Cc1c[nH]cn1)c1cccc(S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206383
Phase Preclinical
Structure Type MOL
InChI Key IKJOTFHMLKRHPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
2.23
ALogP
4
HBA
1
HBD
66.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3O2S
MW 293.39
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.37

Activity Summary

Ki 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL5857
 Ki 6.89 6.89 128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 Ki = 128.0 nM 6.89 Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine f... 22795332

Literature References

PubMed DOI Target Context # Activities
22795332 10.1016/j.bmcl.2012.06.060 Unchecked 1
22795332 10.1016/j.bmcl.2012.06.060 Trace amine-associated receptor 1 1

Data from ChEMBL 36 via Core Engine