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Compound Detail

CHEMBL308148

SAREDUTANT
🧪 Phase III
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🧪 Phase III
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308148
Name SAREDUTANT
Phase Phase III
Structure Type MOL
InChI Key PGKXDIMONUAMFR-AREMUKBSSA-N

Known Names

Saredutant Sr-48968
8
Targets
14
Activities
3
Assay Types
0
PK Parameters
16
Publications
2
Known Names
3
Indications
1
Mechanisms

Molecular Properties

552.5
MW (Da)
6.37
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -tant

Extended Properties

Molecular Formula C31H35Cl2N3O2
MW 552.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.06

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Neurokinin 2 receptor antagonist ANTAGONIST Substance-K receptor ✓ ✓

Indications

Anxiety Depressive Disorder Depressive Disorder, Major

Activity Summary

IC50 6 meas. best 9.89
Ki 6 meas. best 9.3
Kd 2 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 Kd 10.48 10.39 0.0 2
Substance-K receptor
CHEMBL2327
 IC50 9.89 9.45 0.1 3
Substance-K receptor
CHEMBL2327
 Ki 9.3 9.3 0.5 1
Substance-K receptor
CHEMBL4554
 Ki 9.3 7.665 0.5 2
Substance-K receptor
CHEMBL4815
 Ki 9.3 9.3 0.5 1
Substance-P receptor
CHEMBL4027
 Ki 9.29 9.29 0.5 1
Substance-K receptor
CHEMBL2304405
 Ki 8.92 8.92 1.2 1
Neuromedin-K receptor
CHEMBL3799
 IC50 6.68 6.68 208.0 1
Substance-P receptor
CHEMBL249
 IC50 6.23 6.165 593.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 0.03311 nM 10.48 The compound was evaluated for the inhibition of [Nle10]-NKA(4-10)-induced contr... -
Oryctolagus cuniculus Kd = 0.05012 nM 10.3 Tested for antagonistic activity of compound in endothelium-deprived rabbit pulm... -
Substance-K receptor IC50 = 0.13 nM 9.89 Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chin... 9873524
Substance-K receptor IC50 = 0.44 nM 9.36 Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodo... -
Substance-K receptor Ki = 0.5 nM 9.3 Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum mem... -
Substance-K receptor Ki = 0.5 nM 9.3 Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokini... 11055349
Substance-K receptor Ki = 0.5 nM 9.3 Binding affinity against bovine Tachykinin receptor 2 15324907
Substance-P receptor Ki = 0.51 nM 9.29 Tested in vitro to inhibit the binding of [125I]NKA to its receptor in rat duode... -
Substance-K receptor IC50 = 0.8 nM 9.1 Binding affinity was determined against human NK2 receptor in CHO cells using [1... -
Substance-K receptor Ki = 1.2 nM 8.92 The compound was evaluated for the inhibition of [125I]NKA binding to neurokinin... -
Neuromedin-K receptor IC50 = 208.0 nM 6.68 NK3 IC50 determined using [125I]bolton Hunter labeled eledoisin at NK3 receptors... -
Substance-P receptor IC50 = 593.0 nM 6.23 Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using ... -
Substance-P receptor IC50 = 800.0 nM 6.1 Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chin... 9873524
Substance-K receptor Ki = 945.0 nM 6.03 The compound was evaluated for the inhibition of [125I]NKA binding to Tachykinin... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80694-0 Cavia porcellus 14
- 10.1016/S0960-894X(00)80694-0 Substance-K receptor 3
- 10.1016/S0960-894X(00)80694-0 Oryctolagus cuniculus 2
- 10.1016/S0960-894X(01)80901-X Cavia porcellus 2
15324907 10.1016/j.bmcl.2004.06.053 Substance-K receptor 2
11055349 10.1016/s0960-894x(00)00463-7 Substance-K receptor 1
9873524 10.1016/s0960-894x(98)00395-3 Substance-P receptor 1
9873524 10.1016/s0960-894x(98)00395-3 Substance-K receptor 1
11591520 10.1016/s0960-894x(01)00572-8 Substance-P receptor 1
11591520 10.1016/s0960-894x(01)00572-8 Substance-K receptor 1
- 10.1016/0960-894X(96)00075-3 Substance-K receptor 1
- 10.1016/0960-894X(96)00148-5 Substance-P receptor 1
- 10.1016/0960-894X(96)00148-5 Substance-K receptor 1
- 10.1016/0960-894X(96)00148-5 Neuromedin-K receptor 1
- 10.1016/S0960-894X(01)80901-X Substance-P receptor 1
- 10.1016/S0960-894X(00)80695-2 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine