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Compound Detail

CHEMBL604588

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C=CC(C)c1ccc(O)c2c1C[C@@H]1c3c(cccc3-2)CCN1CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604588
Phase Preclinical
Structure Type MOL
InChI Key KSNGTHPFFNAGNV-YQYDADCPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.5
MW (Da)
5.21
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.78
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO
MW 333.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.87

Activity Summary

Ki 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.2 6.2 626.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 626.0 nM 6.2 Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liqu... 20041669

Literature References

PubMed DOI Target Context # Activities
20041669 10.1021/jm9015763 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine