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Compound Detail

CHEMBL10188

TALNETANT
🧪 Phase II
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🧪 Phase II
CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10188
Name TALNETANT
Phase Phase II
Structure Type MOL
InChI Key BIAVGWDGIJKWRM-FQEVSTJZSA-N

Known Names

Sb-223412 Talnetant
12
Targets
44
Activities
3
Assay Types
13
PK Parameters
20
Publications
2
Known Names
2
Indications
1
Mechanisms

Molecular Properties

382.5
MW (Da)
5.49
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -tant
USAN Year 1998

Extended Properties

Molecular Formula C25H22N2O2
MW 382.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.68

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Neurokinin 3 receptor antagonist ANTAGONIST Neuromedin-K receptor ✓ ✓

Indications

Irritable Bowel Syndrome Schizophrenia

Activity Summary

Ki 28 meas. best 9.0
IC50 9 meas. best 8.62
Kd 7 meas. best 8.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 9.0 8.2288 1.0 16
Neuromedin-K receptor
CHEMBL4429
 Kd 8.63 8.058 2.3 5
Neuromedin-K receptor
CHEMBL4429
 IC50 8.62 8.1725 2.4 4
Neuromedin-K receptor
CHEMBL3799
 Ki 8.42 8.36 3.8 2
Neuromedin-K receptor
CHEMBL3799
 Kd 7.91 7.86 12.3 2
Gerbillinae
CHEMBL612671
 Ki 7.7 7.7 19.9 1
Substance-K receptor
CHEMBL2327
 Ki 6.84 6.1275 144.0 4
Neuromedin-K receptor
CHEMBL3154
 Ki 6.72 6.71 190.0 3
Mu-type opioid receptor
CHEMBL233
 Ki 5.73 5.73 1860.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.4 5.4 4000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.3 5.3 5000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.05 5.05 9000.0 1
Substance-P receptor
CHEMBL249
 Ki 4.9 4.9 12589.2 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15563.43 ng.hr.mL-1 Rattus norvegicus
CL 1.9 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
F 53.0 % Rattus norvegicus
F 47.0 % Rattus norvegicus
Fu 0.0003 - Rattus norvegicus
Fu 0.01 - Rattus norvegicus
Fu 4.74 nM Rattus norvegicus
Fu 1.68 nM Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 7.5 hr Rattus norvegicus
T1/2 7.467 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 1.0 nM 9.0 Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell mem... 8691422
Neuromedin-K receptor Ki = 1.4 nM 8.85 Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary)... 11356103
Neuromedin-K receptor Ki = 1.7 nM 8.77 Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expresse... 22574973
Neuromedin-K receptor Ki = 1.995 nM 8.7 Displacement of [125I][MePhe7]neurokinin B from human NK3 receptor expressed in ... 24374277
Neuromedin-K receptor Kd = 2.344 nM 8.63 Competitive inhibition at human NK3 Y315F6.51 mutant expressed in HEK293 cells a... 22574973
Neuromedin-K receptor IC50 = 2.4 nM 8.62 Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in C... 16950620
Neuromedin-K receptor Ki = 2.4 nM 8.62 Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in... 10090788
Neuromedin-K receptor Ki = 2.512 nM 8.6 Binding affinity to human NK3 receptor expressed in CHO cells 22056747
Neuromedin-K receptor Ki = 2.512 nM 8.6 Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells... 21047106
Neuromedin-K receptor Kd = 2.884 nM 8.54 Competitive inhibition at human NK3 Y247F5.38 mutant expressed in HEK293 cells a... 22574973
Neuromedin-K receptor Ki = 3.0 nM 8.52 Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in H... 19817444
Neuromedin-K receptor Ki = 3.6 nM 8.44 Displacement of [3H]osanetant from wild type human NK3 receptor expressed in HEK... 22574973
Neuromedin-K receptor Ki = 3.7 nM 8.43 Displacement of radioligand [3H]osanetant at human NK3 Y247F mutant expressed in... 22574973
Neuromedin-K receptor Ki = 3.8 nM 8.42 Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T... 19817444
Neuromedin-K receptor Ki = 5.0 nM 8.3 Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed... 19817444
Neuromedin-K receptor Kd = 5.754 nM 8.24 Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells as... 19817444
Neuromedin-K receptor Kd = 5.754 nM 8.24 Competitive inhibition at wild type human NK3 expressed in HEK293 cells assessed... 22574973
Neuromedin-K receptor IC50 = 6.1 nM 8.21 Antagonist activity against human NK3 receptor expressed in HEK293 cells assesse... 21047106
Neuromedin-K receptor Ki = 7.4 nM 8.13 Binding affinity to human NK3 receptor by radioligand binding assay 21376585
Neuromedin-K receptor Ki = 7.943 nM 8.1 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882

Literature References

PubMed DOI Target Context # Activities
22574973 10.1021/jm2017072 Neuromedin-K receptor 11
25738882 10.1021/jm5017413 Rattus norvegicus 8
25738882 10.1021/jm5017413 ADMET 6
19817444 10.1021/jm900948q Neuromedin-K receptor 6
22574973 10.1021/jm2017072 Unchecked 5
21376585 10.1016/j.bmcl.2011.02.033 Rattus norvegicus 5
19117759 10.1016/j.bmcl.2008.12.005 ADMET 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21047106 10.1021/jm1010012 Neuromedin-K receptor 3
25738882 10.1021/jm5017413 Neuromedin-K receptor 3
21376585 10.1016/j.bmcl.2011.02.033 Unchecked 3
25738882 10.1021/jm5017413 Molecular identity unknown 3
19117759 10.1016/j.bmcl.2008.12.005 Gerbillinae 3
21376585 10.1016/j.bmcl.2011.02.033 Plasma 2
8691422 10.1021/jm9602423 Neuromedin-K receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21376585 10.1016/j.bmcl.2011.02.033 Neuromedin-K receptor 2
16950620 10.1016/j.bmcl.2006.08.086 Neuromedin-K receptor 2
10090788 10.1021/jm980633c Neuromedin-K receptor 2
8691422 10.1021/jm9602423 Unchecked 2

Data from ChEMBL 36 via Core Engine