Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
The experimentally established mechanism targets of Isopropyl Alcohol. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NOS1 | P29475 | 1/20 | 0.49 |
| ▸ | CA1 | P00915 | 1/20 | 0.44 |
| ▸ | CA2 | P00918 | 1/20 | 0.44 |
| ▸ | DHFR | P00374 | 1/20 | 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 | |
|---|---|---|---|---|
| Bromide SCHEMBL30761717 | 0.91 | NOS1 (0.52) | NOS1DHFR | |
| Bromide SCHEMBL1116048 | 0.91 | NOS1 (0.52) | NOS1DHFR | |
| Bromide SCHEMBL29515501 | 0.91 | NOS1 (0.52) | NOS1DHFR | |
| Bromide SCHEMBL29695506 | 0.91 | NOS1 (0.52) | NOS1DHFR | |
| Bromide SCHEMBL2553255 | 0.91 | NOS1 (0.52) | NOS1DHFR | |
| SCHEMBL31143797 | 0.89 | NOS1 (0.54) | NOS1DHFR | |
| SCHEMBL64146 | 0.89 | NOS1 (0.54) | NOS1DHFR | |
| SCHEMBL30435493 | 0.89 | NOS1 (0.54) | NOS1DHFR | |
| Hydrochloric Acid SCHEMBL479239 | 0.88 | NOS1 (0.52) | NOS1DHFR | |
| Bromide SCHEMBL28577318 | 0.86 | NOS1 (0.51) | NOS1DHFR |
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-0543997-B1 | DERIVATIVES OF METHOTREXATE WITH ANTIRHEUMATIC ACTIVITY | CHUGAI PHARMACEUTICAL CO LTD (JP) | 1999-12-08 | — | — | EP | disclosed |
| US-5354753-A | Methotrexate derivative | CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) | 1994-10-11 | — | — | US | disclosed |
| EP-0543997-A1 | NOVEL METHOTREXATE DERIVATIVE | Chugai Seiyaku Kabushiki Kaisha (JP) | 1993-06-02 | — | — | EP | disclosed |