Compound Detail
CHEMBL1315298
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Basic Information
| ChEMBL ID | CHEMBL1315298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLWMARJKCJATFA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
4.32
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.36 | 7.36 | 43.4 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.04 | 6.04 | 908.7 | 1 |
| Casein kinase II CHEMBL2095191 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| 26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629 | IC50 | 4.32 | 4.32 | 47700.0 | 1 |
| Prothrombin CHEMBL4471 | IC50 | 4.21 | 4.21 | 62200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate afte... | 30553624 |
| Cytochrome P450 1B1 | IC50 | = | 43.4 | nM | 7.36 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate afte... | 30553624 |
| Cytochrome P450 1A2 | IC50 | = | 908.7 | nM | 6.04 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate afte... | 30553624 |
| Casein kinase II | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of CK2 kinase (unknown origin) using RRRDDDSDDD as substrate after 10... | 25912672 |
| 26S proteasome non-ATPase regulatory subunit 14 | IC50 | = | 47700.0 | nM | 4.32 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... | - |
| Prothrombin | IC50 | = | 62200.0 | nM | 4.21 | PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25912672 | 10.1016/j.ejmech.2015.04.032 | Casein kinase II | 2 |
| 30553624 | 10.1016/j.bmc.2018.11.045 | Cytochrome P450 1B1 | 2 |
| 30553624 | 10.1016/j.bmc.2018.11.045 | Cytochrome P450 1A1 | 2 |
| 30553624 | 10.1016/j.bmc.2018.11.045 | Cytochrome P450 1A2 | 2 |
| 30553624 | 10.1016/j.bmc.2018.11.045 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine