Terrelumamide B
| Internal ID | 31752f75-7394-4aa0-808e-2362722efa48 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | methyl 2-[[(2S)-3-hydroxy-2-[(1-methyl-2,4-dioxopteridine-6-carbonyl)amino]propanoyl]amino]benzoate |
| SMILES (Canonical) | CN1C2=NC=C(N=C2C(=O)NC1=O)C(=O)NC(CO)C(=O)NC3=CC=CC=C3C(=O)OC |
| SMILES (Isomeric) | CN1C2=NC=C(N=C2C(=O)NC1=O)C(=O)N[C@@H](CO)C(=O)NC3=CC=CC=C3C(=O)OC |
| InChI | InChI=1S/C19H18N6O7/c1-25-14-13(17(29)24-19(25)31)21-11(7-20-14)15(27)23-12(8-26)16(28)22-10-6-4-3-5-9(10)18(30)32-2/h3-7,12,26H,8H2,1-2H3,(H,22,28)(H,23,27)(H,24,29,31)/t12-/m0/s1 |
| InChI Key | OUIVYIDKZLJROL-LBPRGKRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18N6O7 |
| Molecular Weight | 442.40 g/mol |
| Exact Mass | 442.12369693 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Terrelumamide B |
| BDBM50519516 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8686 | 86.86% |
| Caco-2 | - | 0.8731 | 87.31% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.5760 | 57.60% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9149 | 91.49% |
| BSEP inhibitior | + | 0.7688 | 76.88% |
| P-glycoprotein inhibitior | - | 0.5121 | 51.21% |
| P-glycoprotein substrate | + | 0.5321 | 53.21% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.9238 | 92.38% |
| CYP2C9 inhibition | - | 0.7715 | 77.15% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.6351 | 63.51% |
| CYP2C8 inhibition | + | 0.5128 | 51.28% |
| CYP inhibitory promiscuity | - | 0.9324 | 93.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6941 | 69.41% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | - | 0.8000 | 80.00% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7728 | 77.28% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5098 | 50.98% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8681 | 86.81% |
| Acute Oral Toxicity (c) | III | 0.6306 | 63.06% |
| Estrogen receptor binding | - | 0.6608 | 66.08% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | - | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.6335 | 63.35% |
| Aromatase binding | - | 0.5730 | 57.30% |
| PPAR gamma | + | 0.6616 | 66.16% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4175 | 41.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.76% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.98% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.92% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.76% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.05% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.78% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.34% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.86% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 89.00% | 85.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.02% | 91.07% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.81% | 96.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.11% | 88.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.56% | 97.36% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.41% | 89.92% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.03% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.70% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.66% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.49% | 90.20% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 80.05% | 80.00% |
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 | 139586668 |
| LOTUS | LTS0175476 |
| wikiData | Q77511780 |