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Compound Detail

CHEMBL429610

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Cc1ccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429610
Phase Preclinical
Structure Type MOL
InChI Key VIENDCBBXXVUAM-VMPREFPWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 0.11

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.71 6.71 197.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 197.0 nM 6.71 Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in C... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80349-2 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine