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Compound Detail

CHEMBL3416885

RO-5028442
Phase I
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Phase I
CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416885
Name RO-5028442
Phase Phase I
Structure Type MOL
InChI Key QZXVLRCMAHJVIP-UHFFFAOYSA-N

Known Names

Ro-5028442 Ro5028442
2
Targets
7
Activities
2
Assay Types
5
PK Parameters
12
Publications
2
Known Names
1
Indications

Molecular Properties

438.0
MW (Da)
4.52
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C25H28ClN3O2
MW 437.97
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.13

Indications

Autistic Disorder

Activity Summary

Ki 5 meas. best 9.0
IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 9.0 8.63 1.0 4
Vasopressin V1a receptor
CHEMBL1889
 IC50 8.7 8.7 2.0 2
Vasopressin V1a receptor
CHEMBL3414410
 Ki 7.41 7.41 39.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 91.0 mL.min-1.kg-1 Mus musculus
CL 20.0 mL.min-1.g-1 Homo sapiens
CL 130.0 mL.min-1.g-1 Rattus norvegicus
CL 341.0 mL.min-1.g-1 Mus musculus
T1/2 8.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 1.0 nM 9.0 Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in... 25654260
Vasopressin V1a receptor Ki = 1.0 nM 9.0 Antagonist activity at human vasopressin 1a receptor 28001064
Vasopressin V1a receptor IC50 = 2.0 nM 8.7 Antagonist activity at human V1a receptor expressed in human 1321N1 cells assess... 32736211
Vasopressin V1a receptor IC50 = 2.0 nM 8.7 Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as cal... 34255509
Vasopressin V1a receptor Ki = 5.5 nM 8.26 Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... 32736211
Vasopressin V1a receptor Ki = 5.5 nM 8.26 Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in h... 34255509
Vasopressin V1a receptor Ki = 39.0 nM 7.41 Displacement of [3H]-vasopressin from mouse vasopressin 1a receptor expressed in... 25654260

Literature References

PubMed DOI Target Context # Activities
32736211 10.1016/j.bmcl.2020.127416 ADMET 5
25654260 10.1021/jm501745f Vasopressin V1a receptor 3
25654260 10.1021/jm501745f Mus musculus 2
25654260 10.1021/jm501745f Unchecked 2
32736211 10.1016/j.bmcl.2020.127416 Vasopressin V1a receptor 2
34255509 10.1021/acs.jmedchem.1c00863 Vasopressin V1a receptor 2
25654260 10.1021/jm501745f ADMET 1
25654260 10.1021/jm501745f Nucleic Acid 1
25654260 10.1021/jm501745f No relevant target 1
28001064 10.1021/acs.jmedchem.6b01437 Vasopressin V1a receptor 1
31951127 10.1021/acs.jmedchem.9b01478 ADMET 1
34255509 10.1021/acs.jmedchem.1c00863 Vasopressin V2 receptor 1

Data from ChEMBL 36 via Core Engine