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ID: ALA72027
Max Phase: Preclinical
Molecular Formula: C8H8ClN3O
Molecular Weight: 197.62
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): P-Cholro-Phenylsemicarbazone
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(=O)N/N=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
Standard InChI Key: RCWJOUWRVQTCSW-VZUCSPMQSA-N
Associated Targets(Human)
HepG2-CD81 19978 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Snake venom metalloproteinase neuwiedase 15 Activities
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Plasmodium berghei 192651 Activities
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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 |
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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: 197.62 | Molecular Weight (Monoisotopic): 197.0356 | AlogP: 1.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.87 | CX Basic pKa: 0.97 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: -2.10 |
References
| 1. Dimmock JR, Sidhu KK, Thayer RS, Mack P, Duffy MJ, Reid RS, Quail JW, Pugazhenthi U, Ong A, Bikker JA.. (1993) Anticonvulsant activities of some arylsemicarbazones displaying potent oral activity in the maximal electroshock screen in rats accompanied by high protection indices., 36 (16): [PMID:8360870] [10.1021/jm00068a001] |
| 2. Ferreira FB, Pereira TM, Souza DLN, Lopes DS, Freitas V, Ávila VMR, Kümmerle AE, Sant'Anna CMR.. (2017) Structure-Based Discovery of Thiosemicarbazone Metalloproteinase Inhibitors for Hemorrhage Treatment in Snakebites., 8 (11): [PMID:29152044] [10.1021/acsmedchemlett.7b00186] |
| 3. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
Source
Source(2):