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Compound Detail

CHEMBL467153

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CO/N=C1/C[C@H](c2ncno2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467153
Phase Preclinical
Structure Type MOL
InChI Key AHPMMJNOYVXNON-RJDQKLELSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.63
ALogP
6
HBA
0
HBD
80.8
PSA (Ų)
0.65
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 C21H20N4O3
MW 376.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 50.0 nM 7.3 Antagonist activity at human cloned oxytocin receptor by cell based beta lactama... 18639455

Literature References

PubMed DOI Target Context # Activities
18639455 10.1016/j.bmcl.2008.06.098 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine