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Compound Detail

CHEMBL278294

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CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278294
Phase Preclinical
Structure Type MOL
InChI Key OEWOVUKXJDRRPE-UHFFFAOYSA-M
Parent Compound CHEMBL1183068
Active Moiety CHEMBL1183068
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
5.24
ALogP
4
HBA
0
HBD
37.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN5
MW 460.03
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.43

Activity Summary

Kd 5 meas. best 9.74
IC50 4 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL4027
 Kd 9.74 9.025 0.2 4
Cavia porcellus
CHEMBL369
 Kd 7.23 7.23 58.9 1
Substance-P receptor
CHEMBL4027
 IC50 6.29 6.29 510.0 2
Substance-K receptor
CHEMBL4554
 IC50 5.77 5.77 1700.0 1
Neuromedin-K receptor
CHEMBL3154
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Kd = 0.18 nM 9.74 Scatchard analysis at concentration of the 3 uM :Apparent affinity constant (Kd)... 1851847
Substance-P receptor Kd = 0.97 nM 9.01 Scatchard analysis at concentration of the 1 uM :Apparent affinity constant (Kd)... 1851847
Substance-P receptor Kd = 1.49 nM 8.83 Scatchard analysis at concentration of the 10 uM :Apparent affinity constant (Kd... 1851847
Substance-P receptor Kd = 3.0 nM 8.52 Scatchard analysis at concentration of the 3 uM :Apparent affinity constant (Kd)... 1851847
Cavia porcellus Kd = 58.88 nM 7.23 pA2 was evaluated from schild analyses of the guinea pig ileum contractility dat... 1373191
Substance-P receptor IC50 = 510.0 nM 6.29 Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-... 1851847
Substance-P receptor IC50 = 510.0 nM 6.29 Inhibition of Tachykinin receptor 1 of rat forebrain tissue 1373191
Substance-K receptor IC50 = 1700.0 nM 5.77 Binding affinity of compound was evaluated towards tachykinin receptor 2 by usin... 1851847
Neuromedin-K receptor IC50 = 3300.0 nM 5.48 Binding affinity of compound was evaluated towards tachykinin receptor 3 by usin... 1851847

Literature References

PubMed DOI Target Context # Activities
1851847 10.1021/jm00109a034 Substance-P receptor 9
1851847 10.1021/jm00109a034 Substance-K receptor 1
1851847 10.1021/jm00109a034 Neuromedin-K receptor 1
1373191 10.1021/jm00085a015 Substance-P receptor 1
1373191 10.1021/jm00085a015 Cavia porcellus 1
1373191 10.1021/jm00085a015 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine