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Compound Detail

CHEMBL4640741

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CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=S)NC(C)C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640741
Phase Preclinical
Structure Type MOL
InChI Key TWTBOUTVGGWJNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
5.32
ALogP
3
HBA
2
HBD
56.8
PSA (Ų)
0.44
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39FN4O2S
MW 514.71
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.95 5.95 1126.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 1126.0 nM 5.95 Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells... 32285676

Literature References

PubMed DOI Target Context # Activities
32285676 10.1021/acs.jmedchem.0c00002 5-hydroxytryptamine receptor 2A 2

Data from ChEMBL 36 via Core Engine