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Compound Detail

CHEMBL1254117

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CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254117
Phase Preclinical
Structure Type MOL
InChI Key IMTZHKQCVJWSGI-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
3.06
ALogP
6
HBA
2
HBD
117.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O5S
MW 492.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.72

Activity Summary

Ki 8 meas. best 9.17
IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 Ki 9.17 8.385 0.7 2
Oxytocin receptor
CHEMBL2049
 Ki 7.85 7.85 14.0 2
Oxytocin receptor
CHEMBL2049
 IC50 7.52 7.52 30.0 1
Vasopressin V1a receptor
CHEMBL1889
 Ki 5.85 5.85 1410.0 2
Vasopressin V2 receptor
CHEMBL1790
 Ki 5.6 5.6 2500.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 6.0 % Rattus norvegicus
F 6.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 0.67 nM 9.17 Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in HEK293-EBN... 20550119
Oxytocin receptor Ki = 14.0 nM 7.85 Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... 16302826
Oxytocin receptor Ki = 14.0 nM 7.85 Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293-E... 20550119
Oxytocin receptor Ki = 25.0 nM 7.6 Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HE... 16302826
Oxytocin receptor IC50 = 30.0 nM 7.52 Inhibitory activity against human Oxytocin induced intracellular Calcium mobiliz... 16302826
Vasopressin V1a receptor Ki = 1410.0 nM 5.85 Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expresse... 16302826
Vasopressin V1a receptor Ki = 1410.0 nM 5.85 Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tis... 20550119
Vasopressin V2 receptor Ki = 2500.0 nM 5.6 Displacement of [125I]LVA antagonist from human vasopressin 2 receptor expressed... 16302826
Vasopressin V2 receptor Ki = 2500.0 nM 5.6 Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tis... 20550119

Literature References

PubMed DOI Target Context # Activities
16302826 10.1021/jm050645f Oxytocin receptor 6
16302826 10.1021/jm050645f No relevant target 2
16302826 10.1021/jm050645f Rattus norvegicus 2
20550119 10.1021/jm901812z 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
16302826 10.1021/jm050645f Vasopressin V1b receptor 1
16302826 10.1021/jm050645f Vasopressin V2 receptor 1
20550119 10.1021/jm901812z Vasopressin V2 receptor 1
20550119 10.1021/jm901812z Vasopressin V1a receptor 1
20550119 10.1021/jm901812z Vasopressin V1b receptor 1
20550119 10.1021/jm901812z Unchecked 1
20550119 10.1021/jm901812z No relevant target 1

Data from ChEMBL 36 via Core Engine