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Compound Detail

CHEMBL3645404

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CC(C)N(Cc1cnc[nH]1)c1cccc(Oc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3645404
Phase Preclinical
Structure Type MOL
InChI Key IYBQAEQBXHGFDQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.62
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O
MW 307.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL4908
 Ki 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 Ki = 2.1 nM 8.68 Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-te... -

Data from ChEMBL 36 via Core Engine