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Compound Detail

CHEMBL2017869

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CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017869
Phase Preclinical
Structure Type MOL
InChI Key SYRRIFTXJYXCIX-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
14
PK Parameters
13
Publications
0
Known Names

Molecular Properties

587.7
MW (Da)
3.35
ALogP
6
HBA
0
HBD
96.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38FN3O6S
MW 587.71
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -1.01

Activity Summary

Ki 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2016427
 Ki 8.54 8.54 2.9 1
Vasopressin V1a receptor
CHEMBL2016428
 Ki 8.03 8.03 9.4 1
Oxytocin receptor
CHEMBL2049
 Ki 7.8 7.8 16.0 3
Vasopressin V2 receptor
CHEMBL1790
 Ki 5.75 5.75 1800.0 2
Vasopressin V1a receptor
CHEMBL1889
 Ki 5.06 5.06 8700.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 1.974 nM Macaca mulatta
Cmax 0.8133 nM Macaca mulatta
Cmax 1259.12 nM Macaca mulatta
Cmax 0.1654 nM Macaca mulatta
Cmax 265.44 nM Macaca mulatta
Cmax 0.01252 nM Macaca mulatta
T1/2 1.6 hr Macaca mulatta
T1/2 0.4833 hr Macaca mulatta
Tmax 2.0 hr Macaca mulatta
Tmax 1.0 hr Macaca mulatta
Tmax 1.0 hr Macaca mulatta
Tmax 0.25 hr Macaca mulatta
Tmax 2.0 hr Macaca mulatta
Tmax 0.08333 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 2.9 nM 8.54 Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs 22425346
Vasopressin V1a receptor Ki = 9.4 nM 8.03 Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 h... 22425346
Oxytocin receptor Ki = 16.0 nM 7.8 Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liqui... 22425346
Oxytocin receptor Ki = 16.0 nM 7.8 Binding affinity to human OTR by competitive binding assay 23978650
Oxytocin receptor Ki = 16.0 nM 7.8 Displacement of [3H]Oxytocin from human OXTR expressed in CHO cell membranes aft... 27838170
Vasopressin V2 receptor Ki = 1800.0 nM 5.75 Displacement of [3H]-AVP from human vasopressin V2 receptor after 1.5 hrs by liq... 22425346
Vasopressin V2 receptor Ki = 1800.0 nM 5.75 Binding affinity to human V2R by competitive binding assay 23978650
Vasopressin V1a receptor Ki = 8700.0 nM 5.06 Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintil... 22425346
Vasopressin V1a receptor Ki = 8700.0 nM 5.06 Binding affinity to human V1AR by competitive binding assay 23978650

Literature References

PubMed DOI Target Context # Activities
27838170 10.1016/j.bmc.2016.10.035 Plasma 8
27838170 10.1016/j.bmc.2016.10.035 ADMET 8
27838170 10.1016/j.bmc.2016.10.035 Rhesus monkey 4
22425346 10.1016/j.bmc.2012.02.019 Oxytocin receptor 2
22425346 10.1016/j.bmc.2012.02.019 Vasopressin V1a receptor 2
22425346 10.1016/j.bmc.2012.02.019 Vasopressin V1b receptor 1
22425346 10.1016/j.bmc.2012.02.019 Vasopressin V2 receptor 1
22425346 10.1016/j.bmc.2012.02.019 No relevant target 1
23978650 10.1016/j.bmcl.2013.07.045 Vasopressin V2 receptor 1
23978650 10.1016/j.bmcl.2013.07.045 Vasopressin V1b receptor 1
23978650 10.1016/j.bmcl.2013.07.045 Vasopressin V1a receptor 1
23978650 10.1016/j.bmcl.2013.07.045 Oxytocin receptor 1
27838170 10.1016/j.bmc.2016.10.035 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine