Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
The experimentally established mechanism targets of Water. 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 | |
|---|---|---|---|---|
| ▸ | HTR3A known ✓ | P46098 | 4/20 | 0.34 |
| ▸ | NR4A2 | P43354 | 1/20 | 0.37 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.33 |
| ▸ | AKR1C1 | Q04828 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.33 |
| ▸ | RORC | P51449 | 3/20 | 0.32 |
| ▸ | FABP4 | P15090 | 2/20 | 0.32 |
| ▸ | FABP3 | P05413 | 1/20 | 0.32 |
| ▸ | FABP5 | Q01469 | 1/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.32 |
| ▸ | GAA | P10253 | 1/20 | 0.32 |
| ▸ | HPGD | P15428 | 1/20 | 0.32 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.32 |
| ▸ | CA12 | O43570 | 1/20 | 0.31 |
| ▸ | CA1 | P00915 | 1/20 | 0.31 |
| ▸ | CA2 | P00918 | 1/20 | 0.31 |
| ▸ | CA9 | Q16790 | 1/20 | 0.31 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.31 |
| ▸ | HDAC2 | Q92769 | 1/20 | 0.31 |
| ▸ | PLK1 | P53350 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL20538722 | 0.93 | KDM4E (0.37) | NR4A2HTR3AAKR1C3AKR1C1KDM4E | |
| SCHEMBL5809033 | 0.69 | NR4A2 (0.40) | NR4A2HTR3AAKR1C3AKR1C1KDM4E | |
| SCHEMBL5809036 | 0.69 | NR4A2 (0.37) | NR4A2HTR3AAKR1C3AKR1C1KDM4E | |
| SCHEMBL5809042 | 0.68 | NR4A2 (0.39) | NR4A2HTR3AAKR1C3AKR1C1KDM4E | |
| SCHEMBL31601057 | 0.63 | NR4A2 (0.69) | NR4A2HTR3AAKR1C3AKR1C1KDM4E | |
| SCHEMBL11553625 | 0.63 | NR4A2 (0.69) | NR4A2HTR3AAKR1C3AKR1C1KDM4E | |
| SCHEMBL20538723 | 0.60 | NR4A2 (0.46) | NR4A2HTR3AALDH1A1HSD17B10LMNA | |
| SCHEMBL6674814 | 0.60 | AKR1C3 (0.62) | HTR3AAKR1C3AKR1C1FABP4FABP3 | |
| SCHEMBL15174383 | 0.58 | RORC (0.53) | NR4A2KDM4ERORCFABP4ALDH1A1 | |
| SCHEMBL9263144 | 0.58 | NR4A2 (0.60) | NR4A2KDM4ERORCALDH1A1GAA |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1874767-A2 | PRODUCTION OF DOLASETRON | Teva Gyogyszergyár Zártköruen Muködo Részvenytarsaság (HU) | 2008-01-09 | — | — | EP | disclosed |
| WO-2007081889-A9 | PRODUCTION OF DOLASETRON | TEVA GYOGYSZERGYAR ZARTKORUEN (HU) | 2007-09-20 | — | — | WO | disclosed |
| WO-2007081889-A2 | PRODUCTION OF DOLASETRON | TEVA GYÓGYSZERGYÁR ZÁRTKÖRÜEN MÜKÖDÖ RÉSZVÉNYTÁRSASÁG (HU) | 2007-07-19 | — | — | WO | disclosed |