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Compound Detail

CHEMBL4297183

BALOVAPTAN
🧪 Phase III
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🧪 Phase III
CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297183
Name BALOVAPTAN
Phase Phase III
Structure Type MOL
InChI Key GMPZPHGHNDMRKL-RZDIXWSQSA-N

Known Names

Balovaptan RG-7314 Rg7314 RO-5285119 RO5285119
3
Targets
11
Activities
2
Assay Types
15
PK Parameters
19
Publications
5
Known Names
3
Indications
1
Mechanisms

Molecular Properties

409.9
MW (Da)
4.37
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -vaptan
USAN Year 2018

Extended Properties

Molecular Formula C22H24ClN5O
MW 409.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.18

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Vasopressin V1a receptor antagonist ANTAGONIST Vasopressin V1a receptor ✓ ✓

Indications

Child Development Disorders, Pervasive Ischemic Stroke Stress Disorders, Post-Traumatic

Activity Summary

Ki 6 meas. best 9.15
IC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 9.15 9.15 0.7 4
Vasopressin V1a receptor
CHEMBL1889
 IC50 8.52 8.52 3.0 4
Vasopressin V2 receptor
CHEMBL1790
 Ki 5.92 5.86 1200.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.68 4.68 21000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 22.0 mL.min-1.g-1 Rattus norvegicus
CL 17.0 mL.min-1.g-1 Mus musculus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 22.0 mL.min-1.g-1 Rattus norvegicus
CL 17.0 mL.min-1.g-1 Mus musculus
CL 51.0 mL.min-1.g-1 Homo sapiens
CL 17.0 mL.min-1.g-1 Rattus norvegicus
CL 22.0 mL.min-1.g-1 Mus musculus
F 40.0 % Rattus norvegicus
F 130.0 % Macaca fascicularis
Fu 0.13 - Homo sapiens
Vd 0.5 L.kg-1 Rattus norvegicus
Vd 0.5 L.kg-1 Canis lupus familiaris
Vd 0.5 L.kg-1 Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 0.7 nM 9.15 Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... 32731087
Vasopressin V1a receptor Ki = 0.7 nM 9.15 Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... 32736211
Vasopressin V1a receptor Ki = 0.7 nM 9.15 Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in h... 34255509
Vasopressin V1a receptor Ki = 0.7 nM 9.15 Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c... 38165765
Vasopressin V1a receptor IC50 = 3.0 nM 8.52 Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as dec... 32731087
Vasopressin V1a receptor IC50 = 3.0 nM 8.52 Antagonist activity at human V1a receptor expressed in human 1321N1 cells assess... 32736211
Vasopressin V1a receptor IC50 = 3.0 nM 8.52 Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as cal... 34255509
Vasopressin V1a receptor IC50 = 3.0 nM 8.52 Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess... 38165765
Vasopressin V2 receptor Ki = 1200.0 nM 5.92 Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in hu... 34255509
Vasopressin V2 receptor Ki = 1600.0 nM 5.8 Displacement of [3H]AVP from human Vasopressin V2 receptor assessed as inhibitio... 38165765
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 21000.0 nM 4.68 Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated ... 38165765

Literature References

PubMed DOI Target Context # Activities
31951127 10.1021/acs.jmedchem.9b01478 Rattus norvegicus 15
31951127 10.1021/acs.jmedchem.9b01478 ADMET 6
38165765 10.1021/acs.jmedchem.3c01868 ADMET 5
32731087 10.1016/j.bmcl.2020.127417 ADMET 5
32736211 10.1016/j.bmcl.2020.127416 ADMET 5
31951127 10.1021/acs.jmedchem.9b01478 Unchecked 3
32736211 10.1016/j.bmcl.2020.127416 Vasopressin V1a receptor 2
38165765 10.1021/acs.jmedchem.3c01868 Unchecked 2
38165765 10.1021/acs.jmedchem.3c01868 Vasopressin V1a receptor 2
34255509 10.1021/acs.jmedchem.1c00863 Vasopressin V1a receptor 2
32731087 10.1016/j.bmcl.2020.127417 Vasopressin V1a receptor 2
31951127 10.1021/acs.jmedchem.9b01478 ATP-dependent translocase ABCB1 2
31951127 10.1021/acs.jmedchem.9b01478 Vasopressin V1a receptor 1
32731087 10.1016/j.bmcl.2020.127417 Mus musculus 1
34255509 10.1021/acs.jmedchem.1c00863 Vasopressin V2 receptor 1
31951127 10.1021/acs.jmedchem.9b01478 5-hydroxytryptamine receptor 2B 1
38165765 10.1021/acs.jmedchem.3c01868 Vasopressin V2 receptor 1
38165765 10.1021/acs.jmedchem.3c01868 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38165765 10.1021/acs.jmedchem.3c01868 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine