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Compound Detail

CHEMBL444832

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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444832
Phase Preclinical
Structure Type MOL
InChI Key BYVRLIUFCGUMSP-XYFQYJLHSA-N
5
Targets
10
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

581.8
MW (Da)
3.98
ALogP
5
HBA
5
HBD
151.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H47N5O5
MW 581.76
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.45

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL3799
 IC50 8.05 8.05 9.0 2
Neuromedin-K receptor
CHEMBL4429
 IC50 7.8 7.7 16.0 4
Neuromedin-K receptor
CHEMBL3154
 IC50 5.76 5.76 1730.0 1
Substance-K receptor
CHEMBL2304405
 IC50 5.18 5.18 6540.0 2
Substance-P receptor
CHEMBL249
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 7.0 nM -
Ke 42.0 nM Cavia porcellus
Ke 16.0 nM Cavia porcellus
Ke 7.0 nM Cricetulus griseus
Ke 42.0 nM Cavia porcellus
Ke 16.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 9.0 nM 8.05 Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membran... 8648606
Neuromedin-K receptor IC50 = 9.0 nM 8.05 Binding affinity for NK3 receptor binding sites in guinea pig cortical membranes... -
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 Compound was tested for binding affinity against human Tachykinin receptor 3 in ... -
Neuromedin-K receptor IC50 = 16.0 nM 7.8 Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells -
Neuromedin-K receptor IC50 = 40.0 nM 7.4 Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cel... -
Neuromedin-K receptor IC50 = 1730.0 nM 5.76 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Substance-K receptor IC50 = 6540.0 nM 5.18 Inhibitory activity against Tachykinin receptor 2 in membranes prepared from ham... 8648606
Substance-K receptor IC50 = 6540.0 nM 5.18 Binding affinity for NK2 receptor binding sites in membranes prepared from hamst... -
Substance-P receptor IC50 = 10000.0 nM 5.0 Binding affinity for NK1 receptor binding sites in human lymphoma IM9 cells by u... -

Literature References

PubMed DOI Target Context # Activities
8648606 10.1021/jm950892r Neuromedin-K receptor 4
8648606 10.1021/jm950892r Cavia porcellus 2
- 10.1016/0960-894X(95)00313-I Neuromedin-K receptor 2
- 10.1016/S0960-894X(00)80360-1 Neuromedin-K receptor 2
- 10.1016/S0960-894X(00)80360-1 Cavia porcellus 2
8648606 10.1021/jm950892r Substance-P receptor 1
8648606 10.1021/jm950892r Substance-K receptor 1
- 10.1016/S0960-894X(00)80360-1 CHO 1
- 10.1016/S0960-894X(00)80360-1 Substance-P receptor 1
- 10.1016/S0960-894X(00)80360-1 Substance-K receptor 1

Data from ChEMBL 36 via Core Engine