Compound Detail
CHEMBL113029
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Basic Information
| ChEMBL ID | CHEMBL113029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHMHDRYYFAYWEG-NSCUHMNNSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
2.98
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.81
Ki 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.82 | 4.82 | 15300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
| J774 CHEMBL614123 | IC50 | 4.71 | 4.355 | 19400.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 15300.0 | nM | 4.82 | Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate by Dix... | 32111435 |
| Unchecked | IC50 | = | 15400.0 | nM | 4.81 | Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate by spe... | 32111435 |
| J774 | IC50 | = | 19400.0 | nM | 4.71 | Antiinflammatory activity in mouse J774 cells assessed as reduction in LPS-induc... | 29726680 |
| HL-60 | IC50 | = | 48000.0 | nM | 4.32 | In vitro inhibitory concentration against proliferation of HL60 cells | 12877593 |
| Mus musculus | IC50 | = | 48000.0 | nM | 4.32 | Inhibitory activity against nitric oxide production in LPS-activated mouse perit... | 10714491 |
| J774 | IC50 | = | 99100.0 | nM | 4.0 | Antiinflammatory activity in mouse J774 cells assessed as reduction in LPS-induc... | 29726680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24828286 | 10.1021/np401078g | Unchecked | 19 |
| 29110988 | 10.1016/j.bmcl.2017.10.045 | No relevant target | 13 |
| 24828286 | 10.1021/np401078g | MDA-MB-231 | 8 |
| 29726680 | 10.1021/acs.jnatprod.7b00384 | J774 | 6 |
| 32111435 | 10.1016/j.bmcl.2020.127049 | Unchecked | 3 |
| 12877593 | 10.1021/jm030785u | HL-60 | 2 |
| 29402747 | 10.1016/j.bmcl.2018.01.063 | Estrogen receptor | 2 |
| 15203173 | 10.1016/j.bmcl.2004.04.062 | Maltase-glucoamylase | 1 |
| 10714491 | 10.1016/s0960-894x(99)00702-7 | Mus musculus | 1 |
| 29726680 | 10.1021/acs.jnatprod.7b00384 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine