Known targets — ChEMBL curated mechanism
BTKCACNA1CCACNA1DCACNA1FCACNA1SCACNA2D1CACNA2D2DRD2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQHRH1HTR2AP2RY12
The experimentally established mechanism targets of 1,4-Butanediol. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 3/20 | 0.73 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.73 |
| ▸ | POLB | P06746 | 1/20 | 0.50 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.45 |
| ▸ | LMNA | P02545 | 2/20 | 0.45 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.45 |
| ▸ | PKM | P14618 | 1/20 | 0.45 |
| ▸ | HTR6 | P50406 | 1/20 | 0.44 |
| ▸ | NT5E | P21589 | 1/20 | 0.43 |
| ▸ | PSIP1 | O75475 | 1/20 | 0.43 |
| ▸ | ESR2 | Q92731 | 1/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.42 |
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.42 |
| ▸ | CA2 | P00918 | 4/20 | 0.41 |
| ▸ | CA1 | P00915 | 2/20 | 0.41 |
| ▸ | APOBEC3G | Q9HC16 | 1/20 | 0.41 |
| ▸ | MMP1 | P03956 | 1/20 | 0.41 |
| ▸ | MMP2 | P08253 | 1/20 | 0.41 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| 1,3-Propanediol SCHEMBL16044212 | 0.95 | TSHR (0.73) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| Ethylene Glycol SCHEMBL4329926 | 0.91 | TSHR (0.80) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| Ethylene Glycol SCHEMBL4333640 | 0.91 | TSHR (0.80) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| Dodecanol SCHEMBL28143360 | 0.89 | SMN1; SMN2 (0.57) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| Butyl Alcohol SCHEMBL28041245 | 0.88 | TSHR (0.61) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| Butyl Alcohol SCHEMBL28275889 | 0.86 | TSHR (0.59) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| Benzene SCHEMBL9751882 | 0.85 | TSHR (1.00) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| SCHEMBL30812783 | 0.85 | TSHR (1.00) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| SCHEMBL3409457 | 0.85 | TSHR (1.00) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 | |
| SCHEMBL30671620 | 0.85 | TSHR (1.00) | TSHRSMN1; SMN2POLBCYP2D6ALDH1A1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-107851847-B | Nonaqueous electrolyte solution and nonaqueous electrolyte battery using same | 中央硝子株式会社 | 2020-12-18 | — | — | CN | disclosed |