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Compound Detail

CHEMBL357012

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Cc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357012
Phase Preclinical
Structure Type MOL
InChI Key PXZTVHCMFSPYCK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
6.11
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33NO
MW 411.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.59 9.32 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.26 nM 9.59 Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykin... 7490729
Substance-P receptor IC50 = 0.9 nM 9.05 Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykin... 7490729

Literature References

PubMed DOI Target Context # Activities
7490729 10.1021/jm00024a007 Cavia porcellus 3
7490729 10.1021/jm00024a007 Substance-P receptor 2

Data from ChEMBL 36 via Core Engine