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Compound Detail

CHEMBL37239

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CC(C)Oc1ccccc1C(=O)NC(=O)NC1CC2CCC(C1)N2C.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37239
Phase Preclinical
Structure Type MOL
InChI Key OZLWJCIOVDGYDV-BTJKTKAUSA-N
Parent Compound CHEMBL1178683
Active Moiety CHEMBL1178683
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.54
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O7
MW 461.52
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.12

Activity Summary

Kd 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Kd 9.2 9.2 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Kd = 0.631 nM 9.2 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