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Compound Detail

CHEMBL89897

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COc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89897
Phase Preclinical
Structure Type MOL
InChI Key YSLVLJLBAALQJN-NSOVKSMOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
5.08
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O
MW 412.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.46 6.46 343.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 343.0 nM 6.46 Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-su... 1378901
Substance-P receptor IC50 = 346.74 nM 6.46 Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 ce... 9733486

Literature References

PubMed DOI Target Context # Activities
1378901 10.1021/jm00092a009 Cavia porcellus 2
1378901 10.1021/jm00092a009 Substance-P receptor 1
1378901 10.1021/jm00092a009 Rattus norvegicus 1
9733486 10.1021/jm9700171 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine