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Compound Detail

CHEMBL1001

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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1001
Phase Preclinical
Structure Type MOL
InChI Key GFJKFSFFMHOISI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
1.91
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O5
MW 362.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 1950.0 nM 5.71 Inhibition of electrically evoked contraction in guinea pig ileum determined in ... 2066993

Literature References

PubMed DOI Target Context # Activities
2066993 10.1021/jm00111a041 Rattus norvegicus 2
2066993 10.1021/jm00111a041 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine