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Compound Detail

CHEMBL435716

DEMOXYTOCIN
🧪 Phase II
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🧪 Phase II
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435716
Name DEMOXYTOCIN
Phase Phase II
Structure Type MOL
InChI Key GTYWGUNQAMYZPF-FAJKJHJLSA-N

Known Names

1-deaminooxytocin Deaminooxytocin Demoxitocina Demoxytocin Demoxytocine Desaminooxytocin ODA 914 ODA-914 Oxytocin, deamino- Sandopart
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
18
Publications
10
Known Names

Molecular Properties

992.2
MW (Da)
-2.55
ALogP
14
HBA
11
HBD
373.5
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Protein
Chirality Single Enantiomer
USAN Stem -tocin

Extended Properties

Molecular Formula C43H65N11O12S2
MW 992.19
Aromatic Rings 1
Heavy Atoms 68
NP-Likeness 0.52

ATC Classification

H01BB01
demoxytocin
Level 1: SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
Level 2: PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES

Activity Summary

Ki 2 meas. best 9.05
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 Ki 9.05 8.77 0.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 0.9 nM 9.05 Binding affinity against Oxytocin receptor was determined in rat uterine membran... 9083475
Oxytocin receptor Ki = 3.2 nM 8.49 Binding affinity against oxytocin receptor 10780900

Literature References

PubMed DOI Target Context # Activities
6187921 10.1021/jm00358a018 Rattus norvegicus 4
10780900 10.1021/jm990090m Rattus norvegicus 4
9083475 10.1021/jm9607156 Rattus norvegicus 3
943546 10.1021/jm00225a007 Unchecked 2
722751 10.1021/jm00207a002 Rattus norvegicus 2
943546 10.1021/jm00225a007 Oxytocin receptor 2
850234 10.1021/jm00214a007 Rattus norvegicus 2
1249804 10.1021/jm00224a010 Oxytocin receptor 2
943546 10.1021/jm00225a007 Rattus norvegicus 2
17316912 10.1016/j.ejmech.2006.12.016 Oxytocin receptor 2
6187921 10.1021/jm00358a018 NON-PROTEIN TARGET 2
423185 10.1021/jm00187a002 Oxytocin receptor 1
1249804 10.1021/jm00224a010 Unchecked 1
850234 10.1021/jm00214a007 Unchecked 1
850234 10.1021/jm00214a007 Gallus gallus 1
9083475 10.1021/jm9607156 Oxytocin receptor 1
943546 10.1021/jm00225a007 Oryctolagus cuniculus 1
10780900 10.1021/jm990090m Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine