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Compound Detail

CHEMBL1837037

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CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1837037
Phase Preclinical
Structure Type MOL
InChI Key LXHAZNJVVVBJIF-UHFFFAOYSA-N
3
Targets
6
Activities
3
Assay Types
7
PK Parameters
18
Publications
0
Known Names

Molecular Properties

394.9
MW (Da)
3.65
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.66
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 C21H23ClN6
MW 394.91
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.75

Activity Summary

IC50 4 meas. best 8.17
EC50 1 meas. best 6.58
Ki 1 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 8.46 8.46 3.5 1
Vasopressin V1a receptor
CHEMBL1889
 IC50 8.17 7.84 6.7 2
Vasopressin V2 receptor
CHEMBL1790
 EC50 6.58 6.58 265.0 1
Vasopressin V2 receptor
CHEMBL1790
 IC50 5.07 5.07 8490.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.75 4.75 17900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 51.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 245.63 nM Rattus norvegicus
F 34.0 % Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus
Vd 2.7 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 3.5 nM 8.46 Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in h... 34255509
Vasopressin V1a receptor IC50 = 6.7 nM 8.17 Antagonist activity at human V1A receptor expressed in CHO cells assessed as inh... 21885275
Vasopressin V1a receptor IC50 = 31.0 nM 7.51 Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as cal... 34255509
Vasopressin V2 receptor EC50 = 265.0 nM 6.58 Agonist activity at human V2 receptor 21885275
Vasopressin V2 receptor IC50 = 8490.0 nM 5.07 Antagonist activity at human V2 receptor 21885275
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17900.0 nM 4.75 Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by flu... 21885275

Literature References

PubMed DOI Target Context # Activities
21885275 10.1016/j.bmcl.2011.08.038 Rattus norvegicus 6
34255509 10.1021/acs.jmedchem.1c00863 Vasopressin V1a receptor 2
31951127 10.1021/acs.jmedchem.9b01478 ADMET 2
31951127 10.1021/acs.jmedchem.9b01478 Unchecked 2
21885275 10.1016/j.bmcl.2011.08.038 Vasopressin V2 receptor 2
21885275 10.1016/j.bmcl.2011.08.038 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34255509 10.1021/acs.jmedchem.1c00863 Vasopressin V2 receptor 1
31951127 10.1021/acs.jmedchem.9b01478 Vasopressin V1a receptor 1
21885275 10.1016/j.bmcl.2011.08.038 Salmonella typhimurium 1
21885275 10.1016/j.bmcl.2011.08.038 Plasma 1
21885275 10.1016/j.bmcl.2011.08.038 Vasopressin V1a receptor 1
21885275 10.1016/j.bmcl.2011.08.038 Unchecked 1
21885275 10.1016/j.bmcl.2011.08.038 Cytochrome P450 3A4 1
21885275 10.1016/j.bmcl.2011.08.038 Cytochrome P450 2D6 1
21885275 10.1016/j.bmcl.2011.08.038 Cytochrome P450 2C19 1
21885275 10.1016/j.bmcl.2011.08.038 Cytochrome P450 2C9 1
21885275 10.1016/j.bmcl.2011.08.038 Cytochrome P450 1A2 1
21885275 10.1016/j.bmcl.2011.08.038 Liver microsomes 1

Data from ChEMBL 36 via Core Engine