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Compound Detail

CHEMBL379364

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Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379364
Phase Preclinical
Structure Type MOL
InChI Key IACGINNKBMVURM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
3.47
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N4O3S
MW 472.66
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.89

Activity Summary

Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 78.0 nM 7.11 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells 16722631

Literature References

PubMed DOI Target Context # Activities
16722631 10.1021/jm0508641 5-hydroxytryptamine receptor 1A 1
16722631 10.1021/jm0508641 Adrenergic receptor alpha-1 1
16722631 10.1021/jm0508641 Alpha-2A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine