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

CHEMBL360648

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)N1CCCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360648
Phase Preclinical
Structure Type MOL
InChI Key KSNHHKZYKYNBEI-NDEPHWFRSA-N
9
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

600.8
MW (Da)
4.27
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.43
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 C32H40N8O2S
MW 600.79
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.51

Activity Summary

Ki 10 meas. best 6.85
EC50 7 meas. best 7.55
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 IC50 8.1 8.1 8.0 1
Oxytocin receptor
CHEMBL2049
 EC50 7.55 7.4975 28.0 4
Oxytocin receptor
CHEMBL2049
 Ki 6.85 6.84 141.0 2
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.71 6.595 196.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.6 6.6 248.9 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.33 6.33 467.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.15 6.15 706.8 1
Vasopressin V2 receptor
CHEMBL1790
 EC50 6.07 6.07 850.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.04 6.04 912.4 1
Kappa-type opioid receptor
CHEMBL237
 Ki 5.69 5.69 2048.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.46 5.46 3436.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor IC50 = 8.0 nM 8.1 Antagonist activity at human V1A receptor expressed in HEK cells assessed as inh... 30199637
Oxytocin receptor EC50 = 28.0 nM 7.55 Agonist activity at human OTR expressed in HEK cells assessed as increase in int... 30199637
Oxytocin receptor EC50 = 33.0 nM 7.48 Effective concentration for human Oxytocin receptor 15357997
Oxytocin receptor EC50 = 33.0 nM 7.48 Activity at human oxytocin receptor expressed in CHO cells by NFAT-luciferase ge... 20104850
Oxytocin receptor EC50 = 33.0 nM 7.48 Agonist activity at human OTR receptor expressed in CHO cells co-expressing NFAT... 30199637
Oxytocin receptor Ki = 141.0 nM 6.85 Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed i... 30199637
Oxytocin receptor Ki = 147.0 nM 6.83 Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells 20104850
Vasopressin V1a receptor Ki = 196.0 nM 6.71 Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed i... 30199637
Muscarinic acetylcholine receptor M4 Ki = 248.86 nM 6.6 PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentrati... -
Vasopressin V1a receptor Ki = 330.0 nM 6.48 Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... 20104850
Muscarinic acetylcholine receptor M5 Ki = 467.2 nM 6.33 PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati... -
Muscarinic acetylcholine receptor M3 Ki = 706.8 nM 6.15 PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentrati... -
Vasopressin V2 receptor EC50 = 850.0 nM 6.07 Agonist activity at human V2 receptor expressed in CHO cells co-expressing CRE-l... 30199637
Vasopressin V2 receptor EC50 = 850.0 nM 6.07 Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-lucifer... 20104850
Vasopressin V2 receptor EC50 = 850.0 nM 6.07 Effective concentration for human Vasopressin V2 receptor 15357997
D(3) dopamine receptor Ki = 912.36 nM 6.04 PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... -
Kappa-type opioid receptor Ki = 2048.33 nM 5.69 PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... -
Muscarinic acetylcholine receptor M2 Ki = 3436.77 nM 5.46 PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 7
30199637 10.1021/acs.jmedchem.8b00697 Oxytocin receptor 6
20104850 10.1021/jm901084f Vasopressin V2 receptor 5
20104850 10.1021/jm901084f Oxytocin receptor 5
20104850 10.1021/jm901084f Vasopressin V1a receptor 4
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V2 receptor 4
30199637 10.1021/acs.jmedchem.8b00697 Vasopressin V1a receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2

Data from ChEMBL 36 via Core Engine