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Compound Detail

CHEMBL117972

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CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNCC(O)COc1cccc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117972
Phase Preclinical
Structure Type MOL
InChI Key XEIJXVBJVUYOEK-MPXHWGBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.32
ALogP
4
HBA
3
HBD
77.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O3
MW 435.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

Ki 1 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.34 7.34 45.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 45.4 nM 7.34 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor 9873746

Literature References

PubMed DOI Target Context # Activities
9873746 10.1016/s0960-894x(98)00619-2 5-hydroxytryptamine receptor 1A 2

Data from ChEMBL 36 via Core Engine