Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
The experimentally established mechanism targets of Bromide. 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 | |
|---|---|---|---|---|
| ▸ | KIF11 | P52732 | 4/20 | 0.40 |
| ▸ | TSHR | P16473 | 3/20 | 0.40 |
| ▸ | SSTR4 | P31391 | 1/20 | 0.38 |
| ▸ | HDAC3 | O15379 | 2/20 | 0.37 |
| ▸ | HDAC1 | Q13547 | 2/20 | 0.37 |
| ▸ | HDAC2 | Q92769 | 2/20 | 0.37 |
| ▸ | HDAC6 | Q9UBN7 | 2/20 | 0.37 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.37 |
| ▸ | POLB | P06746 | 1/20 | 0.36 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.35 |
| ▸ | TACR2 | P21452 | 1/20 | 0.35 |
| ▸ | TACR1 | P25103 | 1/20 | 0.35 |
| ▸ | TACR3 | P29371 | 1/20 | 0.35 |
| ▸ | MEN1 | O00255 | 1/20 | 0.35 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.35 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.35 |
| ▸ | HDAC4 | P56524 | 1/20 | 0.34 |
| ▸ | HDAC7 | Q8WUI4 | 1/20 | 0.34 |
| ▸ | HDAC10 | Q969S8 | 1/20 | 0.34 |
| ▸ | HDAC11 | Q96DB2 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| SCHEMBL1978775 | 0.82 | TSHR (0.41) | KIF11TSHRSSTR4HDAC3HDAC1 | |
| SCHEMBL602699 | 0.75 | TSHR (0.48) | TSHRSSTR4HDAC3HDAC1HDAC2 | |
| Bromide SCHEMBL604647 | 0.75 | TSHR (0.41) | KIF11TSHRSSTR4HDAC3HDAC1 | |
| SCHEMBL406254 | 0.74 | TSHR (0.47) | TSHRSSTR4HDAC3HDAC1HDAC2 | |
| SCHEMBL5796567 | 0.73 | TSHR (0.42) | KIF11TSHRSSTR4HDAC3HDAC1 | |
| SCHEMBL10227960 | 0.73 | TSHR (0.42) | KIF11TSHRSSTR4HDAC3HDAC1 | |
| SCHEMBL8803311 | 0.73 | TSHR (0.50) | KIF11TSHRCYP3A4CASR | |
| Hydrochloric Acid SCHEMBL3714238 | 0.72 | KIF11 (0.42) | KIF11TSHRCYP2C19CYP3A4MEN1 | |
| Hydrochloric Acid SCHEMBL8443527 | 0.72 | TSHR (0.48) | KIF11TSHRCYP3A4CASR | |
| SCHEMBL8801308 | 0.71 | HTT (0.42) | KIF11TSHRSSTR4HDAC3HDAC1 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2509960-A1 | TGR5 AGONISTS | Exelixis, Inc. (US) | 2012-10-17 | — | — | EP | disclosed |
| EP-2396304-A1 | TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY | Exelixis, Inc. (US) | 2011-12-21 | — | — | EP | disclosed |
| WO-2011071565-A1 | TGR5 AGONISTS | EXELIXIS, INC. (US) | 2011-06-16 | — | — | WO | disclosed |
| WO-2010093845-A1 | TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY | EXELIXIS, INC. (US) | 2010-08-19 | — | — | WO | disclosed |