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Compound Detail

CHEMBL3763951

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COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763951
Phase Preclinical
Structure Type MOL
InChI Key GKUYUWKWQGAJPA-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

609.7
MW (Da)
4.68
ALogP
8
HBA
2
HBD
104.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H39N7O4
MW 609.73
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 5.95
Ki 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 7.21 7.21 62.0 2
Oxytocin receptor
CHEMBL2049
 Ki 6.1 6.1 801.0 2
Vasopressin V1a receptor
CHEMBL1889
 IC50 5.95 5.95 1113.0 2
Oxytocin receptor
CHEMBL2049
 IC50 5.38 5.38 4129.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 62.0 nM 7.21 Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in... 26741855
Vasopressin V1a receptor Ki = 62.0 nM 7.21 Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed i... 29126725
Oxytocin receptor Ki = 801.0 nM 6.1 Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 c... 26741855
Oxytocin receptor Ki = 801.0 nM 6.1 Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes ... 29126725
Vasopressin V1a receptor IC50 = 1113.0 nM 5.95 Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells a... 26741855
Vasopressin V1a receptor IC50 = 1113.0 nM 5.95 Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells ... 29126725
Oxytocin receptor IC50 = 4129.0 nM 5.38 Antagonist activity at human oxytocin receptor expressed in HEK293 cells assesse... 26741855
Oxytocin receptor IC50 = 4129.0 nM 5.38 Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibitio... 29126725

Literature References

PubMed DOI Target Context # Activities
26741855 10.1016/j.ejmech.2015.11.050 Oxytocin receptor 3
26741855 10.1016/j.ejmech.2015.11.050 Vasopressin V1a receptor 3
29126725 10.1016/j.ejmech.2017.10.059 Oxytocin receptor 3
29126725 10.1016/j.ejmech.2017.10.059 Vasopressin V1a receptor 3

Data from ChEMBL 36 via Core Engine