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Compound Detail

CHEMBL1760200

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COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760200
Phase Preclinical
Structure Type MOL
InChI Key XDXNXAQKAHUCSV-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.05
ALogP
4
HBA
1
HBD
61.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2
MW 362.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.69

Activity Summary

Ki 4 meas. best 5.96
IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 6.32 6.32 480.0 1
Neuromedin-K receptor
CHEMBL4429
 Ki 5.96 5.96 1100.0 1
Substance-P receptor
CHEMBL249
 Ki 5.17 5.17 6700.0 1
Substance-K receptor
CHEMBL2327
 Ki 4.92 4.92 12000.0 1
Neuromedin-K receptor
CHEMBL3154
 Ki 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.183 hr Homo sapiens
T1/2 0.08333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 480.0 nM 6.32 Antagonist activity at human recombinant NK3 receptor expressed in CHO cells ass... 21376585
Neuromedin-K receptor Ki = 1100.0 nM 5.96 Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in C... 21376585
Substance-P receptor Ki = 6700.0 nM 5.17 Binding affinity to human NK1 receptor 21376585
Neuromedin-K receptor Ki = 12000.0 nM 4.92 Binding affinity to rat NK3 receptor 21376585
Substance-K receptor Ki = 12000.0 nM 4.92 Binding affinity to human NK2 receptor 21376585

Literature References

PubMed DOI Target Context # Activities
21376585 10.1016/j.bmcl.2011.02.033 Neuromedin-K receptor 3
21376585 10.1016/j.bmcl.2011.02.033 Liver microsomes 2
21376585 10.1016/j.bmcl.2011.02.033 Substance-K receptor 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 3A4 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 2D6 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 1A2 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 2C9 1
21376585 10.1016/j.bmcl.2011.02.033 Cytochrome P450 2C19 1
21376585 10.1016/j.bmcl.2011.02.033 Substance-P receptor 1
21376585 10.1016/j.bmcl.2011.02.033 Plasma 1

Data from ChEMBL 36 via Core Engine