Batzelline A
| Internal ID | 43da3040-966a-4afb-96db-0efe6e9daa23 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 9-chloro-2-methyl-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione |
| SMILES (Canonical) | CN1C2=C3C(=C1SC)CCNC3=C(C(=O)C2=O)Cl |
| SMILES (Isomeric) | CN1C2=C3C(=C1SC)CCNC3=C(C(=O)C2=O)Cl |
| InChI | InChI=1S/C12H11ClN2O2S/c1-15-9-6-5(12(15)18-2)3-4-14-8(6)7(13)10(16)11(9)17/h14H,3-4H2,1-2H3 |
| InChI Key | HKTWRGLIRIBFJB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H11ClN2O2S |
| Molecular Weight | 282.75 g/mol |
| Exact Mass | 282.0229765 g/mol |
| Topological Polar Surface Area (TPSA) | 76.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 123064-89-1 |
| CHEMBL486304 |
| SCHEMBL1230842 |
| DTXSID50153853 |
| HKTWRGLIRIBFJB-UHFFFAOYSA-N |
| InChI=1/C12H11ClN2O2S/c1-15-9-6-5(12(15)18-2)3-4-14-8(6)7(13)10(16)11(9)17/h14H,3-4H2,1-2H |
| Pyrrolo(4,3,2-de)quinoline-7,8-dione, 6-chloro-1,3,4,5-tetrahydro-1-methyl-2-(methylthio)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.7076 | 70.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4854 | 48.54% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | - | 0.8592 | 85.92% |
| P-glycoprotein substrate | - | 0.8549 | 85.49% |
| CYP3A4 substrate | + | 0.5658 | 56.58% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5325 | 53.25% |
| CYP2C19 inhibition | + | 0.5778 | 57.78% |
| CYP2D6 inhibition | - | 0.6915 | 69.15% |
| CYP1A2 inhibition | + | 0.6354 | 63.54% |
| CYP2C8 inhibition | - | 0.9230 | 92.30% |
| CYP inhibitory promiscuity | + | 0.9058 | 90.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5093 | 50.93% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.7713 | 77.13% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5630 | 56.30% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7211 | 72.11% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | + | 0.6265 | 62.65% |
| Androgen receptor binding | + | 0.5241 | 52.41% |
| Thyroid receptor binding | - | 0.5120 | 51.20% |
| Glucocorticoid receptor binding | + | 0.5908 | 59.08% |
| Aromatase binding | - | 0.7315 | 73.15% |
| PPAR gamma | + | 0.5273 | 52.73% |
| Honey bee toxicity | - | 0.7780 | 77.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7150 | 71.50% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.34% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.42% | 95.93% |
| CHEMBL240 | Q12809 | HERG | 92.37% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.30% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.83% | 96.77% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.89% | 95.34% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.61% | 95.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.96% | 96.67% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.80% | 80.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.72% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 180158 |
| LOTUS | LTS0228410 |
| wikiData | Q83020878 |