Compound Detail
CHEMBL72683
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Basic Information
| ChEMBL ID | CHEMBL72683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNFBMDWHEHETJW-UHFFFAOYSA-N |
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
195.2
MW (Da)
2.62
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.24
EC50 1 meas.
Kd 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methionine aminopeptidase CHEMBL3423 | IC50 | 6.24 | 6.24 | 574.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 5.47 | 570.0 | 2 |
| Methionine aminopeptidase 2 CHEMBL3922 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Methionine aminopeptidase 1 CHEMBL2474 | IC50 | 4.55 | 4.55 | 28400.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Kd | 4.22 | 4.22 | 60000.0 | 1 |
| Cytochrome P450 2B1 CHEMBL3335 | IC50 | 4.19 | 4.19 | 64565.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methionine aminopeptidase | IC50 | = | 574.0 | nM | 6.24 | Inhibition of Co2+ loaded MetAP expressed in Escherichia coli | 16420038 |
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Inhibition of Escherichia coli MetAP | 20621724 |
| Methionine aminopeptidase 2 | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells | 20621724 |
| Unchecked | IC50 | = | 19900.0 | nM | 4.7 | Inhibition of Staphylococcus aureus MetAP | 20621724 |
| Methionine aminopeptidase 1 | IC50 | = | 28400.0 | nM | 4.55 | Inhibition of human MetAP1 | 20621724 |
| Serine/threonine-protein kinase mTOR | Kd | = | 60000.0 | nM | 4.22 | Dissociation constant when binding to FK506 binding protein (FKBP). | 10411471 |
| Cytochrome P450 2B1 | IC50 | = | 64565.42 | nM | 4.19 | Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic micro... | 7120277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20621724 | 10.1016/j.bmcl.2010.05.093 | Unchecked | 3 |
| - | 10.1248/cpb.30.2996 | Echinochloa crus-galli | 3 |
| 490558 | 10.1021/jm00195a021 | Rodentolepis nana | 2 |
| 16420038 | 10.1021/jm050476z | Methionine aminopeptidase | 2 |
| 20621724 | 10.1016/j.bmcl.2010.05.093 | Methionine aminopeptidase 1 | 2 |
| 20621724 | 10.1016/j.bmcl.2010.05.093 | Methionine aminopeptidase 2 | 2 |
| - | 10.1248/cpb.30.2996 | Eleusine indica | 2 |
| - | 10.1248/cpb.30.2996 | Chenopodium album | 2 |
| - | 10.1248/cpb.30.2996 | Amaranthus viridis | 2 |
| - | 10.1248/cpb.30.2996 | Persicaria hydropiper | 2 |
| - | 10.1248/cpb.30.2996 | Cyperus compressus | 1 |
| 36516476 | 10.1021/acs.jmedchem.2c01705 | Focal adhesion kinase 1 | 1 |
| - | 10.1248/cpb.30.2996 | Pseudoperonospora cubensis | 1 |
| - | 10.1248/cpb.30.2996 | Xanthomonas axonopodis | 1 |
| - | 10.1248/cpb.30.2996 | Fusarium fujikuroi | 1 |
| 10411471 | 10.1021/jm990073x | Serine/threonine-protein kinase mTOR | 1 |
| - | 10.1248/cpb.30.2996 | Oryza sativa | 1 |
| 6772786 | 10.1021/jm00181a007 | Rattus norvegicus | 1 |
| 11055329 | 10.1016/s0960-894x(00)00446-7 | Entamoeba histolytica | 1 |
| 7120277 | 10.1021/jm00350a002 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine