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Compound Detail

CHEMBL131171

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COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131171
Phase Preclinical
Structure Type MOL
InChI Key VWBOQFANCXZMAU-LOSJGSFVSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
5.11
ALogP
3
HBA
1
HBD
53.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2O2
MW 438.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.36

Activity Summary

IC50 7 meas. best 8.17
Kd 1 meas. best 7.2
Ki 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL4027
 Ki 8.38 8.38 4.2 1
Substance-P receptor
CHEMBL4027
 IC50 8.17 7.2167 6.7 3
Substance-P receptor
CHEMBL2668
 IC50 8.06 8.06 8.7 1
Substance-P receptor
CHEMBL249
 IC50 7.52 7.415 30.0 2
Substance-P receptor
CHEMBL3942
 IC50 7.5 7.5 32.0 1
Substance-P receptor
CHEMBL3942
 Kd 7.2 7.2 63.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 4.16 nM 8.38 Tested for binding affinity towards Tachykinin receptor 1 by using [3H]SP bindin... -
Substance-P receptor IC50 = 6.7 nM 8.17 Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labe... 8576917
Substance-P receptor IC50 = 8.0 nM 8.1 Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding a... -
Substance-P receptor IC50 = 8.7 nM 8.06 Inhibitory activity against Tachykinin receptor 1 in mouse brain using [125I]-la... 8576917
Substance-P receptor IC50 = 30.0 nM 7.52 Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125... 8576917
Substance-P receptor IC50 = 32.0 nM 7.5 Inhibitory activity against Tachykinin receptor 1 in guinea pig brain using [125... 8576917
Substance-P receptor IC50 = 49.0 nM 7.31 Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding a... -
Substance-P receptor Kd = 63.1 nM 7.2 Tested for inhibition of contractile effects of Tachykinin receptor 1 in guinea ... -
Substance-P receptor IC50 = 4160.0 nM 5.38 Inhibition of [3H]SP binding in rat brain membranes 7490729

Literature References

PubMed DOI Target Context # Activities
8576917 10.1021/jm950616c Substance-P receptor 4
- 10.1016/S0960-894X(00)80650-2 Substance-P receptor 2
- 10.1016/0960-894X(95)00277-Z Substance-P receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
7490729 10.1021/jm00024a007 Substance-P receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine