| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Endosulfan
ID: ALA5271650
Chembl Id: CHEMBL5271650
Max Phase: Preclinical
Molecular Formula: C10H6Cl6O3
Molecular Weight: 386.87
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
Standard InChI: InChI=1S/C10H6Cl6O3/c11-5-6(12)9(14)4-2-19-7(17)18-1-3(4)8(5,13)10(9,15)16/h3-4H,1-2H2/t3-,4+,8+,9-
Standard InChI Key: PCQPCWBRPMEHIT-MYHJAMFRSA-N
Alternative Forms
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 386.87 | Molecular Weight (Monoisotopic): 383.8448 | AlogP: 4.23 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 35.53 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: 0.47 |
References
| 1. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED.. (2021) Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches., 64 (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245] |
Source
Source(1):