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Compound Detail

CHEMBL30667

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CC(=O)NCCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30667
Phase Preclinical
Structure Type MOL
InChI Key XRXVVLLKJAPVSO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.87
ALogP
5
HBA
1
HBD
92.1
PSA (Ų)
0.62
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 C26H27N3O5
MW 461.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.67

Activity Summary

Ki 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 7.4 7.4 39.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 mL.min-1.kg-1 Canis lupus familiaris
F 27.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 39.81 nM 7.4 Ability to displace [3H]oxytocin from human OT receptor (hOT) 11992786

Literature References

PubMed DOI Target Context # Activities
11992786 10.1016/s0960-894x(02)00159-2 Canis familiaris 2
11992786 10.1016/s0960-894x(02)00159-2 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine