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Compound Detail

CHEMBL147119

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CC(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147119
Phase Preclinical
Structure Type MOL
InChI Key ALUYYYQSLDDYOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
5.15
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.70
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27Cl2N3O
MW 420.38
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

Ki 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.2 9.2 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.631 nM 9.2 Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement... 9836623

Literature References

PubMed DOI Target Context # Activities
9836623 10.1021/jm9804329 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine