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

CHEMBL445816

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
CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445816
Phase Preclinical
Structure Type MOL
InChI Key BUKWNCANUKACAQ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

625.1
MW (Da)
3.01
ALogP
7
HBA
3
HBD
140.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33ClN6O5S
MW 625.15
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.55

Activity Summary

Ki 10 meas. best 9.19
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 9.19 8.285 0.7 2
Oxytocin receptor
CHEMBL2049
 Ki 9.19 9.19 0.7 2
Vasopressin V2 receptor
CHEMBL1790
 Ki 9.17 9.17 0.7 1
Oxytocin receptor
CHEMBL3996
 Ki 9.17 9.17 0.7 2
Oxytocin receptor
CHEMBL2049
 IC50 7.85 7.85 14.0 1
Vasopressin V1b receptor
CHEMBL1921
 Ki 5.45 5.45 3539.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 0.65 nM 9.19 Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... 16302826
Vasopressin V1a receptor Ki = 0.65 nM 9.19 Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tis... 20550119
Oxytocin receptor Ki = 0.65 nM 9.19 Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293-E... 20550119
Oxytocin receptor Ki = 0.67 nM 9.17 Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HE... 16302826
Vasopressin V2 receptor Ki = 0.67 nM 9.17 Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tis... 20550119
Oxytocin receptor Ki = 0.67 nM 9.17 Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in HEK293-EBN... 20550119
Oxytocin receptor IC50 = 14.0 nM 7.85 Inhibitory activity against human Oxytocin induced intracellular Calcium mobiliz... 16302826
Vasopressin V1a receptor Ki = 42.0 nM 7.38 Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expresse... 16302826
Vasopressin V1b receptor Ki = 3539.0 nM 5.45 Displacement of [3H]vasopressin from human vasopressin V1b receptor expressed in... 20550119

Literature References

PubMed DOI Target Context # Activities
16302826 10.1021/jm050645f Oxytocin receptor 6
19081251 10.1016/j.bmcl.2008.11.018 Rattus norvegicus 3
20550119 10.1021/jm901812z Rattus norvegicus 3
20550119 10.1021/jm901812z Unchecked 3
16302826 10.1021/jm050645f Rattus norvegicus 2
20550119 10.1021/jm901812z Oxytocin receptor 2
16302826 10.1021/jm050645f Vasopressin V1a receptor 1
16302826 10.1021/jm050645f Unchecked 1
16302826 10.1021/jm050645f Liver microsomes 1
16302826 10.1021/jm050645f ADMET 1
19081251 10.1016/j.bmcl.2008.11.018 Oxytocin receptor 1
19081251 10.1016/j.bmcl.2008.11.018 Vasopressin V1a receptor 1
20550119 10.1021/jm901812z Vasopressin V1a receptor 1
20550119 10.1021/jm901812z Vasopressin V2 receptor 1
20550119 10.1021/jm901812z Vasopressin V1b receptor 1

Data from ChEMBL 36 via Core Engine