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Compound Detail

CHEMBL3763823

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Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763823
Phase Preclinical
Structure Type MOL
InChI Key PBYCSFCOYVZDBM-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

532.7
MW (Da)
4.58
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40N6O3
MW 532.69
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.86

Activity Summary

Ki 4 meas. best 7.19
IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 7.19 7.19 64.0 2
Vasopressin V1a receptor
CHEMBL1889
 IC50 5.33 5.33 4667.0 2
Oxytocin receptor
CHEMBL2049
 Ki 5.08 5.08 8349.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 64.0 nM 7.19 Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in... 26741855
Vasopressin V1a receptor Ki = 64.1 nM 7.19 Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed i... 29126725
Vasopressin V1a receptor IC50 = 4667.0 nM 5.33 Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells a... 26741855
Vasopressin V1a receptor IC50 = 4667.0 nM 5.33 Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells ... 29126725
Oxytocin receptor Ki = 8349.0 nM 5.08 Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 c... 26741855
Oxytocin receptor Ki = 8349.0 nM 5.08 Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes ... 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