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Compound Detail

CHEMBL553710

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CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553710
Phase Preclinical
Structure Type MOL
InChI Key FTPKAQCWQHOBMR-GPHUSYHNSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1108.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H73N13O11S2
MW 1108.36

Activity Summary

Kd 11 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL2868
 Kd 8.35 8.35 4.5 1
Oxytocin receptor
CHEMBL3996
 Kd 8.15 8.15 7.1 1
Rattus norvegicus
CHEMBL376
 Kd 8.05 7.3822 8.9 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Kd = 4.467 nM 8.35 Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wist... 19418631
Oxytocin receptor Kd = 7.079 nM 8.15 Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibi... 19418631
Rattus norvegicus Kd = 8.913 nM 8.05 In vivo pA2 value represent the negative logarithm of the effective dose divided... 7086821
Rattus norvegicus Kd = 10.72 nM 7.97 Antivasopressor activity in rats. 7069720
Rattus norvegicus Kd = 10.72 nM 7.97 In vivo pA2 value represent the negative logarithm of the effective dose divided... 7086821
Rattus norvegicus Kd = 20.89 nM 7.68 Tested for intravenous anti-vasopressor pA2 effect in rats 6892930
Rattus norvegicus Kd = 45.71 nM 7.34 In vitro anti-oxytocic activity in rat uterus (no Mg2+) 7069720
Rattus norvegicus Kd = 48.98 nM 7.31 In vitro anti-oxytocic activity in rat uterus (0.5 mM Mg2+) 7069720
Rattus norvegicus Kd = 93.33 nM 7.03 In vivo pA2 value represent the negative logarithm of the effective dose divided... 7086821
Rattus norvegicus Kd = 239.88 nM 6.62 Tested for intravenous anti-oxytocic effect in the absence of Mg2+ in rats 6892930
Rattus norvegicus Kd = 338.84 nM 6.47 In vivo anti-oxytocic activity in rat uterus 7069720

Literature References

PubMed DOI Target Context # Activities
7069720 10.1021/jm00346a016 Rattus norvegicus 7
7086821 10.1021/jm00343a009 Rattus norvegicus 7
6892930 10.1021/jm00178a003 Rattus norvegicus 3
19418631 10.1016/j.ejmech.2008.12.010 Rattus norvegicus 1
19418631 10.1016/j.ejmech.2008.12.010 Oxytocin receptor 1
19418631 10.1016/j.ejmech.2008.12.010 Vasopressin V1a receptor 1

Data from ChEMBL 36 via Core Engine