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Compound Detail

CHEMBL47146

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CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47146
Phase Preclinical
Structure Type MOL
InChI Key ZAYADERDILOEBG-ABYGYWHVSA-N
5
Targets
9
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
4.99
ALogP
4
HBA
4
HBD
122.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41FN4O4
MW 528.67
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL3799
 IC50 7.85 7.85 14.0 2
Neuromedin-K receptor
CHEMBL4429
 IC50 7.8 7.8 16.0 2
Neuromedin-K receptor
CHEMBL3154
 IC50 7.08 7.08 83.0 1
Substance-K receptor
CHEMBL2304405
 IC50 5.82 5.82 1500.0 2
Substance-P receptor
CHEMBL249
 IC50 5.66 5.66 2200.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 2.0 nM -
Ke 13.0 nM Cavia porcellus
Ke 2.2 nM Cricetulus griseus
Ke 13.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 14.0 nM 7.85 Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membran... 8648606
Neuromedin-K receptor IC50 = 14.0 nM 7.85 Compound was tested for binding affinity towards Tachykinin receptor 3 binding s... -
Neuromedin-K receptor IC50 = 16.0 nM 7.8 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Neuromedin-K receptor IC50 = 16.0 nM 7.8 Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cel... -
Neuromedin-K receptor IC50 = 83.0 nM 7.08 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Substance-K receptor IC50 = 1500.0 nM 5.82 Inhibitory activity against Tachykinin receptor 2 in membranes prepared from ham... 8648606
Substance-K receptor IC50 = 1500.0 nM 5.82 Compound was tested for binding affinity towards Tachykinin receptor 2 binding s... -
Substance-P receptor IC50 = 2200.0 nM 5.66 Inhibitory activity against Tachykinin receptor 1 in human lymphoma IM9 cells la... 8648606
Substance-P receptor IC50 = 2200.0 nM 5.66 Compound was tested for binding affinity towards NK1 binding sites in human lymp... -

Literature References

PubMed DOI Target Context # Activities
8648606 10.1021/jm950892r Neuromedin-K receptor 4
- 10.1016/0960-894X(95)00313-I Neuromedin-K receptor 2
8648606 10.1021/jm950892r Substance-P receptor 1
8648606 10.1021/jm950892r Substance-K receptor 1
8648606 10.1021/jm950892r Cavia porcellus 1
- 10.1016/0960-894X(95)00313-I CHO 1
- 10.1016/0960-894X(95)00313-I Cavia porcellus 1
- 10.1016/0960-894X(95)00313-I Substance-P receptor 1
- 10.1016/0960-894X(95)00313-I Substance-K receptor 1

Data from ChEMBL 36 via Core Engine