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CEPHALOCHROMIN
ID: ALA463175
Max Phase: Preclinical
Molecular Formula: C28H22O10
Molecular Weight: 518.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Cephalochromin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
Standard InChI: InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
Standard InChI Key: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Associated Targets(Human)
Glucagon receptor 2563 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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|---|
Transitional endoplasmic reticulum ATPase 895 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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MAP kinase ERK2 25055 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Niemann-Pick C1 protein 18985 Activities
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DNA polymerase beta 23632 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Alkaline phosphatase placental-like 1197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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|---|
Histone acetyltransferase GCN5 14285 Activities
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Intestinal alkaline phosphatase 724 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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|---|
Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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A549 127892 Activities
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Caco-2 12174 Activities
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SW1353 113 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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Zinc aminopeptidase 902 Activities
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Intestinal alkaline phosphatase 419 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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INS1 2867 Activities
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Plasmodium falciparum 966862 Activities
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Botulinum neurotoxin type A 238 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 Activities
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Enoyl-[acyl-carrier-protein] reductase (FabI) 397 Activities
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Enoyl-[acyl-carrier-protein] reductase 206 Activities
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Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 518.47 | Molecular Weight (Monoisotopic): 518.1213 | AlogP: 4.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 173.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.49 | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 1.10 |
References
| 1. Potterat O, Wagner K, Gemmecker G, Mack J, Puder C, Vettermann R, Streicher R.. (2004) BI-32169, a bicyclic 19-peptide with strong glucagon receptor antagonist activity from Streptomyces sp., 67 (9): [PMID:15387654] [10.1021/np040093o] |
| 2. PubChem BioAssay data set, |
| 3. Cardellina JH, Roxas-Duncan VI, Montgomery V, Eccard V, Campbell Y, Hu X, Khavrutskii I, Tawa GJ, Wallqvist A, Gloer JB, Phatak NL, Höller U, Soman AG, Joshi BK, Hein SM, Wicklow DT, Smith LA.. (2012) Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A., 3 (5): [PMID:24900483] [10.1021/ml200312s] |
| 4. Hsiao CJ, Hsiao G, Chen WL, Wang SW, Chiang CP, Liu LY, Guh JH, Lee TH, Chung CL.. (2014) Cephalochromin induces G0/G1 cell cycle arrest and apoptosis in A549 human non-small-cell lung cancer cells by inflicting mitochondrial disruption., 77 (4): [PMID:24588135] [10.1021/np400517g] |
| 5. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S.. (2020) FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors., 208 [PMID:32883635] [10.1016/j.ejmech.2020.112757] |
Source
Source(2):