Compound Detail
CHEMBL1517799
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C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1
Basic Information
| ChEMBL ID | CHEMBL1517799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWRBOSDNUAHIGX-HSTJUUNISA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
2.73
ALogP
5
HBA
2
HBD
114.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
EC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | EC50 | 5.53 | 5.53 | 2960.0 | 1 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | EC50 | = | 110.0 | nM | 6.96 | PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ... | - |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 900.0 | nM | 6.05 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| DNA dC->dU-editing enzyme APOBEC-3G | IC50 | = | 2820.0 | nM | 5.55 | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... | - |
| Apoptotic protease-activating factor 1 | EC50 | = | 2960.0 | nM | 5.53 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 10200.0 | nM | 4.99 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
Data from ChEMBL 36 via Core Engine