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Compound Detail

CHEMBL144793

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COc1ccc(-c2c(C)nn(C)c2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144793
Phase Preclinical
Structure Type MOL
InChI Key ANZFXGLNFJTREE-DHLKQENFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
4.30
ALogP
5
HBA
2
HBD
51.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O
MW 404.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.66

Activity Summary

Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.7943 nM 9.1 Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ov... 8544174

Literature References

PubMed DOI Target Context # Activities
8544174 10.1021/jm00026a005 Substance-P receptor 1
8544174 10.1021/jm00026a005 No relevant target 1
8544174 10.1021/jm00026a005 Canis familiaris 1

Data from ChEMBL 36 via Core Engine