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Compound Detail

CHEMBL3645461

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CCN(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3645461
Phase Preclinical
Structure Type MOL
InChI Key NMOUJFCCZLFUQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

319.7
MW (Da)
3.99
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.91
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 C13H13ClF3N3O
MW 319.71
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.54

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL4908
 Ki 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 Ki = 1.0 nM 9.0 Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-te... -

Data from ChEMBL 36 via Core Engine