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Compound Detail

CHEMBL603708

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O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603708
Phase Preclinical
Structure Type MOL
InChI Key PHOVIPPURLHZTI-UHFFFAOYSA-N
4
Targets
19
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
6.59
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26N2O2
MW 446.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.30

Activity Summary

Ki 13 meas. best 9.24
EC50 3 meas. best 8.12
IC50 3 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V2 receptor
CHEMBL1790
 IC50 9.24 9.24 0.6 1
Vasopressin V2 receptor
CHEMBL1790
 Ki 9.24 8.96 0.6 4
Vasopressin V1a receptor
CHEMBL1889
 IC50 8.56 8.56 2.7 1
Vasopressin V1a receptor
CHEMBL1889
 Ki 8.56 8.3825 2.7 4
Vasopressin V2 receptor
CHEMBL1790
 EC50 8.12 8.12 7.6 1
Unchecked
CHEMBL612545
 Ki 8.12 8.12 7.6 1
Vasopressin V1a receptor
CHEMBL1889
 EC50 7.85 7.85 14.0 1
Oxytocin receptor
CHEMBL2049
 EC50 7.2 7.2 63.0 1
Oxytocin receptor
CHEMBL2049
 Ki 7.2 7.02 63.0 4
Oxytocin receptor
CHEMBL2049
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V2 receptor IC50 = 0.57 nM 9.24 Antagonist activity at V2 receptor (unknown origin) 30199637
Vasopressin V2 receptor Ki = 0.57 nM 9.24 Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cell... 20104850
Vasopressin V2 receptor Ki = 0.57 nM 9.24 Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cel... 22984902
Vasopressin V2 receptor Ki = 0.57 nM 9.24 Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes ... 30199637
Vasopressin V1a receptor IC50 = 2.74 nM 8.56 Antagonist activity at V1A receptor (unknown origin) 30199637
Vasopressin V1a receptor Ki = 2.74 nM 8.56 Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... 20104850
Vasopressin V1a receptor Ki = 2.74 nM 8.56 Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO ce... 22984902
Vasopressin V1a receptor Ki = 2.74 nM 8.56 Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes... 30199637
Vasopressin V2 receptor EC50 = 7.6 nM 8.12 Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-lucifer... 20104850
Vasopressin V2 receptor Ki = 7.5 nM 8.12 Binding affinity to vasopressin V2 receptor 22984902
Unchecked Ki = 7.6 nM 8.12 Binding affinity to vasopressin V2 receptor in rabbit kidney membranes 22984902
Vasopressin V1a receptor EC50 = 14.0 nM 7.85 Activity at human vasopressin V1a receptor expressed in CHO cells by NFAT-lucife... 20104850
Vasopressin V1a receptor Ki = 14.1 nM 7.85 Binding affinity to vasopressin V1a receptor 22984902
Oxytocin receptor EC50 = 63.0 nM 7.2 Activity at human oxytocin receptor expressed in CHO cells by NFAT-luciferase ge... 20104850
Oxytocin receptor Ki = 63.0 nM 7.2 Binding affinity to oxytocin receptor 22984902
Oxytocin receptor IC50 = 109.0 nM 6.96 Antagonist activity at OXR receptor (unknown origin) 30199637
Oxytocin receptor Ki = 109.0 nM 6.96 Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells 20104850
Oxytocin receptor Ki = 109.0 nM 6.96 Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells aft... 22984902
Oxytocin receptor Ki = 109.0 nM 6.96 Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes... 30199637

Literature References

PubMed DOI Target Context # Activities
22984902 10.1021/jm3006146 Vasopressin V2 receptor 5
20104850 10.1021/jm901084f Vasopressin V2 receptor 4
20104850 10.1021/jm901084f Vasopressin V1a receptor 4
20104850 10.1021/jm901084f Oxytocin receptor 4
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1a receptor 4
30199637 10.1021/acs.jmedchem.8b00697 Oxytocin receptor 4
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V2 receptor 4
22984902 10.1021/jm3006146 Oxytocin receptor 2
22984902 10.1021/jm3006146 Vasopressin V1a receptor 2
22984902 10.1021/jm3006146 Unchecked 1
22984902 10.1021/jm3006146 No relevant target 1

Data from ChEMBL 36 via Core Engine