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Compound Detail

CHEMBL45340

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CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45340
Phase Preclinical
Structure Type MOL
InChI Key IWEYVTFOHKCWJN-ABYGYWHVSA-N
5
Targets
9
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
5.12
ALogP
4
HBA
4
HBD
122.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40F2N4O4
MW 546.66
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.57

Activity Summary

IC50 9 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL3799
 IC50 8.43 8.415 3.7 2
Neuromedin-K receptor
CHEMBL4429
 IC50 8.15 8.145 7.0 2
Neuromedin-K receptor
CHEMBL3154
 IC50 7.52 7.52 30.0 1
Substance-K receptor
CHEMBL2304405
 IC50 6.1 6.1 790.0 2
Substance-P receptor
CHEMBL249
 IC50 5.52 5.52 3000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.9 nM -
Ke 6.0 nM Cavia porcellus
Ke 19.0 nM Rattus norvegicus
Ke 0.88 nM Cricetulus griseus
Ke 5.8 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 3.7 nM 8.43 Compound was tested for binding affinity towards Tachykinin receptor 3 binding s... -
Neuromedin-K receptor IC50 = 4.0 nM 8.4 Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membran... 8648606
Neuromedin-K receptor IC50 = 7.0 nM 8.15 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Neuromedin-K receptor IC50 = 7.3 nM 8.14 Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cel... -
Neuromedin-K receptor IC50 = 30.0 nM 7.52 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Substance-K receptor IC50 = 790.0 nM 6.1 Inhibitory activity against Tachykinin receptor 2 in membranes prepared from ham... 8648606
Substance-K receptor IC50 = 790.0 nM 6.1 Compound was tested for binding affinity towards Tachykinin receptor 2 binding s... -
Substance-P receptor IC50 = 3000.0 nM 5.52 Inhibitory activity against Tachykinin receptor 1 in human lymphoma IM9 cells la... 8648606
Substance-P receptor IC50 = 3000.0 nM 5.52 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
8648606 10.1021/jm950892r Rattus norvegicus 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