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Compound Detail

CHEMBL363910

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Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363910
Phase Preclinical
Structure Type MOL
InChI Key JXKQHDZUZGKDGO-UHFFFAOYSA-N
4
Targets
21
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
4.84
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN4O
MW 402.89
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.93

Activity Summary

Ki 9 meas. best 7.4
IC50 7 meas. best 7.26
EC50 5 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V2 receptor
CHEMBL1790
 EC50 9.15 8.56 0.7 3
Vasopressin V2 receptor
CHEMBL1790
 Ki 7.4 7.3333 39.9 3
Oxytocin receptor
CHEMBL3996
 IC50 7.26 7.26 55.0 1
Vasopressin V2 receptor
CHEMBL1790
 IC50 7.1 7.095 80.0 2
Oxytocin receptor
CHEMBL2049
 EC50 6.9 6.9 125.0 1
Oxytocin receptor
CHEMBL2049
 Ki 6.9 6.7667 125.0 3
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.46 6.4167 344.0 3
Oxytocin receptor
CHEMBL2049
 IC50 6.45 6.45 353.0 1
Vasopressin V1a receptor
CHEMBL1889
 EC50 6.33 6.33 465.0 1
Vasopressin V1a receptor
CHEMBL1889
 IC50 6.11 6.0 778.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V2 receptor EC50 = 0.7 nM 9.15 Agonist activity at V2 receptor (unknown origin) by cAMP accumulation assay 30199637
Vasopressin V2 receptor EC50 = 0.74 nM 9.13 Binding to human V2 receptor expressed in LV2 cells by cAMP production 16297621
Vasopressin V2 receptor EC50 = 39.9 nM 7.4 Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-lucifer... 20104850
Vasopressin V2 receptor Ki = 39.9 nM 7.4 Binding affinity to V2 receptor (unknown origin) 30199637
Vasopressin V2 receptor Ki = 50.0 nM 7.3 Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes ... 30199637
Vasopressin V2 receptor Ki = 50.0 nM 7.3 Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cell... 20104850
Oxytocin receptor IC50 = 55.0 nM 7.26 Antagonist activity at OXR receptor in rat uterus 30199637
Vasopressin V2 receptor IC50 = 80.0 nM 7.1 Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells 16297621
Vasopressin V2 receptor IC50 = 80.3 nM 7.09 Displacement of [3H]AVP from human vasopressin V2 receptor expressed in mouse LV... 17855087
Oxytocin receptor EC50 = 125.0 nM 6.9 Activity at human oxytocin receptor expressed in CHO cells by NFAT-luciferase ge... 20104850
Oxytocin receptor Ki = 125.0 nM 6.9 Binding affinity to OTR receptor (unknown origin) 30199637
Oxytocin receptor Ki = 199.0 nM 6.7 Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells 20104850
Oxytocin receptor Ki = 199.0 nM 6.7 Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes... 30199637
Vasopressin V1a receptor Ki = 344.0 nM 6.46 Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... 20104850
Vasopressin V1a receptor Ki = 344.0 nM 6.46 Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes... 30199637
Oxytocin receptor IC50 = 353.0 nM 6.45 Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells 17855087
Vasopressin V1a receptor Ki = 465.0 nM 6.33 Binding affinity to V1A receptor (unknown origin) 30199637
Vasopressin V1a receptor EC50 = 465.0 nM 6.33 Activity at human vasopressin V1a receptor expressed in CHO cells by NFAT-lucife... 20104850
Vasopressin V1a receptor IC50 = 778.0 nM 6.11 Displacement of [3H]manning ligand from human vasopressin V1a receptor expressed... 17855087
Vasopressin V1a receptor IC50 = 778.0 nM 6.11 Displacement of [3H]AVP from human V1a receptor expressed in CHO cells 16297621

Literature References

PubMed DOI Target Context # Activities
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V2 receptor 6
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1a receptor 5
30199637 10.1021/acs.jmedchem.8b00697 Oxytocin receptor 5
20104850 10.1021/jm901084f Vasopressin V2 receptor 5
20104850 10.1021/jm901084f Oxytocin receptor 4
20104850 10.1021/jm901084f Vasopressin V1a receptor 4
16297621 10.1016/j.bmcl.2005.10.107 Rattus norvegicus 3
30199637 10.1021/acs.jmedchem.8b00697 Unchecked 2
16297621 10.1016/j.bmcl.2005.10.107 Vasopressin V2 receptor 2
19053774 10.1021/jm8008162 Vasopressin V2 receptor 1
17855087 10.1016/j.bmcl.2007.08.053 Rattus norvegicus 1
17855087 10.1016/j.bmcl.2007.08.053 Oxytocin receptor 1
17855087 10.1016/j.bmcl.2007.08.053 Vasopressin V1a receptor 1
17855087 10.1016/j.bmcl.2007.08.053 Vasopressin V2 receptor 1
16297621 10.1016/j.bmcl.2005.10.107 Vasopressin V1a receptor 1
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1b receptor 1
15357997 10.1016/j.bmcl.2004.04.107 Unchecked 1

Data from ChEMBL 36 via Core Engine