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 | |
|---|---|---|---|---|
| ▸ | PIK3CD known ✓ | O00329 | 1/20 | 0.45 |
| ▸ | PIK3CA known ✓ | P42336 | 1/20 | 0.45 |
| ▸ | PIK3CB known ✓ | P42338 | 1/20 | 0.45 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.43 |
| ▸ | HPGD | P15428 | 1/20 | 0.58 |
| ▸ | PARP1 | P09874 | 3/20 | 0.52 |
| ▸ | RAD52 | P43351 | 2/20 | 0.47 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.47 |
| ▸ | MEN1 | O00255 | 3/20 | 0.47 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.47 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.47 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.47 |
| ▸ | NPC1 | O15118 | 2/20 | 0.46 |
| ▸ | RAB9A | P51151 | 2/20 | 0.46 |
| ▸ | AURKA | O14965 | 1/20 | 0.45 |
| ▸ | FLT3 | P36888 | 1/20 | 0.45 |
| ▸ | CRHBP | P24387 | 1/20 | 0.45 |
| ▸ | CRHR2 | Q13324 | 1/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.44 |
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 | |
|---|---|---|---|---|
| SCHEMBL6783257 | 0.94 | PARP1 (0.58) | HPGDPARP1RAD52L3MBTL1KMT2A | |
| Water SCHEMBL27824106 | 0.87 | HPGD (0.53) | HPGDPARP1ROCK1POLB | |
| SCHEMBL425918 | 0.86 | HPGD (0.54) | HPGDPARP1ROCK1POLB | |
| SCHEMBL30090644 | 0.86 | HPGD (0.54) | HPGDPARP1ROCK1POLB | |
| SCHEMBL6782611 | 0.86 | ROCK2 (0.46) | HPGDPARP1RAD52KMT2AMEN1 | |
| Hydrochloric Acid SCHEMBL6786676 | 0.85 | ROCK2 (0.45) | HPGDPARP1RAD52KMT2AROCK1 | |
| SCHEMBL6787980 | 0.85 | ROCK2 (0.50) | HPGDPARP1RAD52KMT2AROCK1 | |
| SCHEMBL6786124 | 0.85 | ROCK2 (0.48) | HPGDPARP1RAD52KMT2AALDH1A1 | |
| SCHEMBL6788665 | 0.84 | ROCK2 (0.49) | HPGDPARP1ROCK1ACP1SMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL6787368 | 0.84 | ROCK2 (0.47) | HPGDPARP1RAD52KMT2AALDH1A1 |
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 |
|---|---|---|---|---|---|---|---|
| JP-2002030073-A | 4-(3-(4-MORPHOL INOBUTYLAM INO)PHENYL)-2H-PHTHALAZIN-1-ONE METHANE SULFONATE MONOHYDRATE AND METHOD FOR PRODUCING THE SAME | ONO PHARMACEUT CO LTD | 2002-01-29 | — | — | JP | disclosed |