Compound Detail
CHEMBL1412746
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Basic Information
| ChEMBL ID | CHEMBL1412746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOCBHSHCCGTRNO-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
2.52
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217 | IC50 | 5.92 | 5.85 | 1200.0 | 3 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.93 | 4.93 | 11670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA dC->dU-editing enzyme APOBEC-3G | IC50 | = | 1200.0 | nM | 5.92 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... | - |
| DNA dC->dU-editing enzyme APOBEC-3G | IC50 | = | 1470.0 | nM | 5.83 | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... | - |
| DNA dC->dU-editing enzyme APOBEC-3G | IC50 | = | 1600.0 | nM | 5.8 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... | - |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-le... | 33175530 |
| Unchecked | IC50 | = | 11670.0 | nM | 4.93 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33175530 | 10.1021/acs.jmedchem.0c01669 | ADMET | 2 |
| 33175530 | 10.1021/acs.jmedchem.0c01669 | No relevant target | 1 |
| 33175530 | 10.1021/acs.jmedchem.0c01669 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine