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Compound Detail

CHEMBL3763342

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Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763342
Phase Preclinical
Structure Type MOL
InChI Key HWPGRFRXZNLZEX-UHFFFAOYSA-N
4
Targets
29
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

581.7
MW (Da)
4.07
ALogP
8
HBA
4
HBD
126.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35N7O4
MW 581.68
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.38

Activity Summary

EC50 13 meas. best 8.52
Ki 13 meas. best 7.9
IC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 EC50 8.52 6.946 3.0 10
Vasopressin V1a receptor
CHEMBL1889
 IC50 8.15 6.8567 7.0 3
Vasopressin V1a receptor
CHEMBL1889
 Ki 7.9 7.388 12.5 5
Oxytocin receptor
CHEMBL3243907
 EC50 7.54 7.325 29.0 2
Oxytocin receptor
CHEMBL2049
 Ki 7.52 6.93 30.5 7
Oxytocin receptor
CHEMBL3243907
 Ki 7.29 7.29 51.6 1
Vasopressin V2 receptor
CHEMBL1790
 EC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor EC50 = 3.0 nM 8.52 Agonist activity at human OTR expressed in HEK cells assessed as increase in int... 30199637
Vasopressin V1a receptor IC50 = 7.0 nM 8.15 Antagonist activity at human V1A receptor expressed in HEK cells assessed as inh... 30199637
Vasopressin V1a receptor Ki = 12.5 nM 7.9 Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed i... 30199637
Oxytocin receptor EC50 = 24.0 nM 7.62 Agonist activity at human OTR receptor expressed in HEK293FT cells assessed as s... 30199637
Vasopressin V1a receptor Ki = 27.0 nM 7.57 Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed i... 29126725
Vasopressin V1a receptor Ki = 27.0 nM 7.57 Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in... 26741855
Oxytocin receptor EC50 = 29.0 nM 7.54 Agonist activity at recombinant mouse OTR expressed in CHO-K1 cells assessed as ... 29039668
Oxytocin receptor Ki = 30.5 nM 7.52 Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed i... 30199637
Oxytocin receptor Ki = 51.6 nM 7.29 Displacement of [Tyrosyl-2,6-3H]Oxytocin from recombinant mouse OTR expressed in... 29039668
Oxytocin receptor Ki = 58.0 nM 7.24 Displacement of [Tyrosyl-2,6-3H]-Oxytocin from recombinant human oxytocin recept... 26741855
Oxytocin receptor Ki = 58.4 nM 7.23 Displacement of [Tyrosyl-2,6-3H]oxytocin from recombinant human OTR expressed in... 30199637
Oxytocin receptor Ki = 58.4 nM 7.23 Displacement of [Tyrosyl-2,6-3H]Oxytocin from recombinant human OTR expressed in... 29039668
Oxytocin receptor EC50 = 61.3 nM 7.21 Agonist activity at recombinant human OTR expressed in CHO-DUKX-A2 cells assesse... 30199637
Oxytocin receptor EC50 = 61.3 nM 7.21 Agonist activity at recombinant human OTR expressed in CHO-K1 cells assessed as ... 29039668
Oxytocin receptor EC50 = 61.0 nM 7.21 Agonist activity at recombinant human oxytocin receptor expressed in CHO-DUKX-A2... 26741855
Oxytocin receptor EC50 = 78.0 nM 7.11 Agonist activity at mouse OTR receptor expressed in HEK293FT cells assessed as s... 30199637
Vasopressin V1a receptor Ki = 113.0 nM 6.95 Displacement of [3H]-vasopressin from V1A receptor (unknown origin) expressed in... 30199637
Vasopressin V1a receptor Ki = 113.0 nM 6.95 Binding affinity to vasopressin 1a receptor (unknown origin) 26741855
Oxytocin receptor EC50 = 150.0 nM 6.82 Agonist activity at human OTR receptor expressed in HEK293FT cells incubated for... 30199637
Oxytocin receptor Ki = 230.0 nM 6.64 Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 c... 26741855

Literature References

PubMed DOI Target Context # Activities
30199637 10.1021/acs.jmedchem.8b00697 Oxytocin receptor 15
29039668 10.1021/acs.jmedchem.7b00965 Unchecked 12
26741855 10.1016/j.ejmech.2015.11.050 Unchecked 7
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1a receptor 7
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V2 receptor 7
26741855 10.1016/j.ejmech.2015.11.050 Oxytocin receptor 6
26741855 10.1016/j.ejmech.2015.11.050 Vasopressin V1a receptor 4
29039668 10.1021/acs.jmedchem.7b00965 Oxytocin receptor 4
29126725 10.1016/j.ejmech.2017.10.059 Vasopressin V1a receptor 3
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1b receptor 3
29126725 10.1016/j.ejmech.2017.10.059 Oxytocin receptor 2
28438540 10.1016/j.bmcl.2017.04.030 Oxytocin receptor 1
30199637 10.1021/acs.jmedchem.8b00697 No relevant target 1

Data from ChEMBL 36 via Core Engine