Compound Detail
CHEMBL515252
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O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL515252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQAMTZLKUHMPPE-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
1
Known Names
Molecular Properties
538.5
MW (Da)
5.13
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Ki 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.57 | 5.57 | 2725.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.45 | 5.41 | 3520.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of CYP3A4 | 20408551 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2725.54 | nM | 5.57 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Unchecked | IC50 | = | 3520.0 | nM | 5.45 | PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... | - |
| Unchecked | IC50 | = | 4232.0 | nM | 5.37 | PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for ... | 25907369 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 4600.0 | nM | 5.34 | Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate... | 25907369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25907369 | 10.1016/j.bmc.2015.04.007 | Tyrosine-protein phosphatase non-receptor type 1 | 5 |
| 15568778 | 10.1021/np040024+ | A549 | 2 |
| 15568778 | 10.1021/np040024+ | MCF7 | 2 |
| 15787435 | 10.1021/np0497595 | Radical scavenging activity | 1 |
| 15787435 | 10.1021/np0497595 | SW480 | 1 |
| 20408551 | 10.1021/np1000329 | Cytochrome P450 3A4 | 1 |
| 25907369 | 10.1016/j.bmc.2015.04.007 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine