Isobatzelline D
| Internal ID | 6154070e-a3b2-4480-ba7d-d988f94d50f0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-amino-9-chloro-2-methyl-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10ClN3OS/c1-16-10-6-5(12(16)18-2)3-4-15-9(6)7(13)8(14)11(10)17/h3-4H,14H2,1-2H3 |
| InChI Key | LZIUSIOMRWTXQX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H10ClN3OS |
| Molecular Weight | 279.75 g/mol |
| Exact Mass | 279.0233108 g/mol |
| Topological Polar Surface Area (TPSA) | 86.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| LZIUSIOMRWTXQX-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7151 | 71.51% |
| Blood Brain Barrier | + | 0.6787 | 67.87% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7965 | 79.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9609 | 96.09% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7815 | 78.15% |
| P-glycoprotein inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein substrate | - | 0.7210 | 72.10% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8345 | 83.45% |
| CYP3A4 inhibition | + | 0.7585 | 75.85% |
| CYP2C9 inhibition | + | 0.5596 | 55.96% |
| CYP2C19 inhibition | + | 0.7502 | 75.02% |
| CYP2D6 inhibition | - | 0.7512 | 75.12% |
| CYP1A2 inhibition | + | 0.8770 | 87.70% |
| CYP2C8 inhibition | - | 0.8272 | 82.72% |
| CYP inhibitory promiscuity | + | 0.9164 | 91.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8019 | 80.19% |
| Carcinogenicity (trinary) | Danger | 0.4575 | 45.75% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4815 | 48.15% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7198 | 71.98% |
| skin sensitisation | - | 0.8462 | 84.62% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | III | 0.7158 | 71.58% |
| Estrogen receptor binding | + | 0.7505 | 75.05% |
| Androgen receptor binding | - | 0.5496 | 54.96% |
| Thyroid receptor binding | + | 0.7249 | 72.49% |
| Glucocorticoid receptor binding | + | 0.8581 | 85.81% |
| Aromatase binding | + | 0.7472 | 74.72% |
| PPAR gamma | - | 0.5485 | 54.85% |
| Honey bee toxicity | - | 0.6960 | 69.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5973 | 59.73% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.77% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.53% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.64% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.17% | 83.82% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.12% | 96.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.23% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.16% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.00% | 93.10% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.59% | 80.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.51% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.43% | 95.34% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.10% | 90.24% |
| CHEMBL240 | Q12809 | HERG | 80.39% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.35% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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 | 9925674 |
| LOTUS | LTS0251098 |
| wikiData | Q105159902 |