Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4204210

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204210
Phase Preclinical
Structure Type MOL
InChI Key AOPORIRPXVMWSL-DEOSSOPVSA-N
4
Targets
12
Activities
3
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
4.20
ALogP
6
HBA
2
HBD
85.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N7O2S
MW 531.69
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.59

Activity Summary

EC50 6 meas. best 7.75
IC50 3 meas. best 7.0
Ki 3 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3243907
 EC50 7.75 7.75 18.0 1
Oxytocin receptor
CHEMBL2049
 EC50 7.6 7.3567 25.0 3
Vasopressin V2 receptor
CHEMBL1790
 EC50 7.39 6.785 41.0 2
Vasopressin V1a receptor
CHEMBL1889
 IC50 7.0 5.9633 100.0 3
Oxytocin receptor
CHEMBL2049
 Ki 6.65 6.65 226.0 1
Vasopressin V1a receptor
CHEMBL1889
 Ki 5.9 5.9 1253.0 1
Vasopressin V2 receptor
CHEMBL1790
 Ki 5.78 5.78 1666.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 399.0 min.ng/g Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor EC50 = 18.0 nM 7.75 Agonist activity at mouse OTR receptor expressed in HEK293FT cells assessed as s... 30199637
Oxytocin receptor EC50 = 25.0 nM 7.6 Agonist activity at human OTR receptor expressed in HEK293FT cells assessed as s... 30199637
Vasopressin V2 receptor EC50 = 41.0 nM 7.39 Agonist activity at human V2 receptor expressed in HEK293FT cells assessed as st... 30199637
Oxytocin receptor EC50 = 55.0 nM 7.26 Agonist activity at human OTR expressed in HEK cells assessed as increase in int... 30199637
Oxytocin receptor EC50 = 62.0 nM 7.21 Agonist activity at human OTR receptor expressed in HEK293FT cells incubated for... 30199637
Vasopressin V1a receptor IC50 = 100.0 nM 7.0 Antagonist activity at human V1A receptor expressed in HEK cells assessed as inh... 30199637
Oxytocin receptor Ki = 226.0 nM 6.65 Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed i... 30199637
Vasopressin V2 receptor EC50 = 660.0 nM 6.18 Agonist activity at human V2 receptor expressed in HEK293FT cells incubated for ... 30199637
Vasopressin V1a receptor Ki = 1253.0 nM 5.9 Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed i... 30199637
Vasopressin V2 receptor Ki = 1666.0 nM 5.78 Displacement of DY647 from SNAP-tagged V2 receptor (unknown origin) expressed in... 30199637
Vasopressin V1a receptor IC50 = 2200.0 nM 5.66 Antagonist activity at human V1a receptor expressed in HEK293FT cells assessed a... 30199637
Vasopressin V1a receptor IC50 = 5900.0 nM 5.23 Antagonist activity at human V1a receptor expressed in HEK293FT cells assessed a... 30199637

Literature References

PubMed DOI Target Context # Activities
30199637 10.1021/acs.jmedchem.8b00697 Mus musculus 20
30199637 10.1021/acs.jmedchem.8b00697 Oxytocin receptor 10
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1a receptor 7
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V2 receptor 7
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1b receptor 4
30199637 10.1021/acs.jmedchem.8b00697 No relevant target 2
30199637 10.1021/acs.jmedchem.8b00697 ADMET 1

Data from ChEMBL 36 via Core Engine