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Compound Detail

CHEMBL3652594

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Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1OCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3652594
Phase Preclinical
Structure Type MOL
InChI Key RJTDCESQPZRXMX-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.8
MW (Da)
4.49
ALogP
5
HBA
2
HBD
82.2
PSA (Ų)
0.54
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 C20H17ClF4N4O2
MW 456.83
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.70

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 9.0 9.0 1.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 1.0 nM 9.0 Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A recepto... -
5-hydroxytryptamine receptor 2A IC50 = 1.0 nM 9.0 Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A recepto... -
5-hydroxytryptamine receptor 2A IC50 = 1.0 nM 9.0 Radioligand Binding Assay: Radioligand binding assays for human 5-HT2A receptor ... -

Data from ChEMBL 36 via Core Engine