Compound Detail
CHEMBL1580263
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COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL1580263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLOYXUFQPRVFGC-VXPUYCOJSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
2.73
ALogP
7
HBA
2
HBD
116.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.21 | 5.035 | 6114.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.17 | 5.17 | 6845.0 | 1 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
| DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217 | IC50 | 4.39 | 4.39 | 40900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 6114.0 | nM | 5.21 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 6845.0 | nM | 5.17 | PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 13791.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 14500.0 | nM | 4.84 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
| DNA dC->dU-editing enzyme APOBEC-3G | IC50 | = | 40900.0 | nM | 4.39 | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... | - |
Data from ChEMBL 36 via Core Engine