| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA475540
Max Phase: Preclinical
Molecular Formula: C17H17NO6S
Molecular Weight: 363.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
Standard InChI: InChI=1S/C17H17NO6S/c19-16(20)11-10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)(H,21,22)
Standard InChI Key: IQGHPUPMOUUHPP-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 13 4133 Activities
Matrix metalloproteinase-2 6627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Matrix metalloproteinase 3 3433 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase 8 1942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase 12 1130 Activities
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Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 10 359 Activities
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Matrix metalloproteinase 11 15 Activities
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Matrix metalloproteinase 14 1592 Activities
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Matrix metalloproteinase 15 49 Activities
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Matrix metalloproteinase 16 81 Activities
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Matrix metalloproteinase-24 6 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADAMTS5 711 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysine-specific demethylase 4A 52245 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 363.39 | Molecular Weight (Monoisotopic): 363.0777 | AlogP: 1.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.77 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: -4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.50 |
References
| 1. Lauer-Fields JL, Minond D, Chase PS, Baillargeon PE, Saldanha SA, Stawikowska R, Hodder P, Fields GB.. (2009) High throughput screening of potentially selective MMP-13 exosite inhibitors utilizing a triple-helical FRET substrate., 17 (3): [PMID:18358729] [10.1016/j.bmc.2008.03.004] |
| 2. Nakai R, Salisbury CM, Rosen H, Cravatt BF.. (2009) Ranking the selectivity of PubChem screening hits by activity-based protein profiling: MMP13 as a case study., 17 (3): [PMID:18364257] [10.1016/j.bmc.2008.03.018] |
| 3. PubChem BioAssay data set, |
Source
Source(2):