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Compound Detail

CHEMBL39621

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CC(C)COc1ccccc1C(=O)NC(=O)NC1CC2CCC(C1)N2C.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39621
Phase Preclinical
Structure Type MOL
InChI Key FRIMIDMIUYRBFG-WLHGVMLRSA-N
Parent Compound CHEMBL1178752
Active Moiety CHEMBL1178752
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
2.79
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3O7
MW 475.54
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

Kd 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Kd 8.5 8.5 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Kd = 3.162 nM 8.5 In vitro antagonism of the 5-HT-3 receptor determined by inhibition of 5-HT-indu... 1578478

Literature References

PubMed DOI Target Context # Activities
1578478 10.1021/jm00087a003 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine