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Compound Detail

CHEMBL2370569

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COc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2370569
Phase Preclinical
Structure Type MOL
InChI Key QVQOGNOOAMQKCE-ZTYVOHGWSA-N
2
Targets
16
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1151.4
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H74N14O12S2
MW 1151.38

Activity Summary

Kd 9 meas. best 8.67
IC50 5 meas. best 9.2
Ki 2 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 9.41 9.32 0.4 2
Vasopressin V1a receptor
CHEMBL1889
 IC50 9.2 8.988 0.6 5
Rattus norvegicus
CHEMBL376
 Kd 8.67 7.9089 2.1 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 0.39 nM 9.41 Binding affinity to human vasopressin V1a receptor by radioligand displacement a... 23466604
Vasopressin V1a receptor Ki = 0.59 nM 9.23 Binding affinity to V1a (unknown origin) assessed as inhibition constant 28849908
Vasopressin V1a receptor IC50 = 0.63 nM 9.2 Binding affinity to human vasopressin V1a receptor by radioligand displacement a... 23466604
Vasopressin V1a receptor IC50 = 0.95 nM 9.02 Inhibition of V1a (unknown origin) 28849908
Vasopressin V1a receptor IC50 = 0.99 nM 9.0 Displacement of [3H]AVP from human recombinant arginine vasopressin receptor 1a ... 26988801
Vasopressin V1a receptor IC50 = 0.99 nM 9.0 Displacement of [3H]AVP from human recombinant V1a receptor expressed in CHO cel... 27876250
Vasopressin V1a receptor IC50 = 1.9 nM 8.72 Binding affinity to human vasopressin V1a receptor by radioligand displacement a... 23582449
Rattus norvegicus Kd = 2.138 nM 8.67 Tested for intravenous anti-vasopressor pA2 effect in rats 6892930
Rattus norvegicus Kd = 2.399 nM 8.62 Tested for intravenous anti-vasopressor pA2 effect in rats 6892930
Rattus norvegicus Kd = 3.89 nM 8.41 In vivo anti-vasopressor activity measured as the negative logarithm of the effe... 4045923
Rattus norvegicus Kd = 7.413 nM 8.13 Tested for intravenous anti-oxytocic effect in the absence of Mg2+ in rats 6892930
Rattus norvegicus Kd = 7.413 nM 8.13 Tested for intravenous anti-oxytocic effect in the absence of Mg2+ in rats 6892930
Rattus norvegicus Kd = 15.49 nM 7.81 In vitro anti-oxytocic potency was evaluated in the presence of 0.5 mM of Mg2+ 4045923
Rattus norvegicus Kd = 28.18 nM 7.55 In vitro anti-oxytocic potency was evaluated in the absence of Mg2+ 4045923
Rattus norvegicus Kd = 57.54 nM 7.24 Tested for intravenous anti-oxytocic effect in the presence of Mg2+ in rats 6892930
Rattus norvegicus Kd = 239.88 nM 6.62 Tested for intravenous anti-oxytocic effect in in vivo in rats 6892930

Literature References

PubMed DOI Target Context # Activities
6892930 10.1021/jm00178a003 Rattus norvegicus 7
4045923 10.1021/jm00148a019 Rattus norvegicus 4
23466604 10.1016/j.ejmech.2013.01.044 Vasopressin V1a receptor 2
28849908 10.1021/acschembio.7b00481 Vasopressin V1a receptor 2
4045923 10.1021/jm00148a019 Vasopressin receptor 1
23582449 10.1016/j.bmc.2013.03.016 Vasopressin V1a receptor 1
26988801 10.1016/j.bmc.2016.03.006 Vasopressin V1a receptor 1
27876250 10.1016/j.bmc.2016.11.014 Vasopressin V1a receptor 1

Data from ChEMBL 36 via Core Engine