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Compound Detail

CHEMBL1760197

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COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760197
Phase Preclinical
Structure Type MOL
InChI Key WVGDGYVOBAQJGF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
3.23
ALogP
4
HBA
1
HBD
78.5
PSA (Ų)
0.72
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 C21H19ClN4O3
MW 410.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 3100.0 nM 5.51 Antagonist activity at human recombinant NK3 receptor expressed in CHO cells ass... 21376585

Literature References

PubMed DOI Target Context # Activities
21376585 10.1016/j.bmcl.2011.02.033 Neuromedin-K receptor 2
21376585 10.1016/j.bmcl.2011.02.033 Liver microsomes 1
21376585 10.1016/j.bmcl.2011.02.033 Plasma 1

Data from ChEMBL 36 via Core Engine