Compound Detail
CHEMBL329650
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL329650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFDXUTWMFMAQJO-PMERELPUSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
5.61
ALogP
5
HBA
4
HBD
142.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Ki 2 meas. best 9.82
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| fMet-Leu-Phe receptor CHEMBL3359 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
| Psychosine receptor CHEMBL3714081 | IC50 | 5.65 | 5.65 | 2251.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 5.43 | 5.43 | 3697.2 | 1 |
| fMet-Leu-Phe receptor CHEMBL3359 | IC50 | 5.41 | 5.41 | 3865.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 0.15 | nM | 9.82 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Gastrin-releasing peptide receptor | Ki | = | 17.0 | nM | 7.77 | In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Ty... | 9873586 |
| fMet-Leu-Phe receptor | EC50 | = | 570.0 | nM | 6.24 | Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in ... | 38199163 |
| Psychosine receptor | IC50 | = | 2250.97 | nM | 5.65 | GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65 | - |
| Type-1 angiotensin II receptor | IC50 | = | 3697.15 | nM | 5.43 | GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1 | - |
| fMet-Leu-Phe receptor | IC50 | = | 3865.03 | nM | 5.41 | GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | U2OS | 9 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 8 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 8 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 8 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 8 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 8 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine