Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
The experimentally established mechanism targets of Diisopropanolamine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 2/20 | 0.41 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.39 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.39 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.35 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.32 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.32 |
| ▸ | ANPEP | P15144 | 1/20 | 0.32 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.31 |
| ▸ | CYP2C19 | P33261 | 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 | |
|---|---|---|---|---|
| Diisopropanolamine SCHEMBL10618901 | 0.96 | — | — | |
| Diisopropanolamine SCHEMBL22774 | 0.96 | — | — | |
| Diisopropanolamine SCHEMBL839563 | 0.93 | TSHR (0.41) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| Diisopropanolamine SCHEMBL28590399 | 0.93 | TSHR (0.41) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| Diisopropanolamine SCHEMBL6858463 | 0.93 | TSHR (0.41) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| Diisopropanolamine SCHEMBL26967085 | 0.93 | TSHR (0.41) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| Diisopropanolamine SCHEMBL28181731 | 0.93 | TSHR (0.41) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| Diisopropanolamine SCHEMBL3362609 | 0.93 | ALDH1A1 (0.43) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| Diisopropanolamine SCHEMBL28262309 | 0.90 | TSHR (0.39) | TSHRTDP1ALDH1A1CYP1A2CYP2D6 | |
| SCHEMBL23665148 | 0.87 | — | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1017925-B1 | METHOD AND COMPOUND FOR INHIBITING THE PLUGGING OF CONDUITS BY GAS HYDRATES | SHELL INT RESEARCH (NL) | 2002-11-20 | — | — | EP | disclosed |
| EP-1198449-A1 | PROCESS FOR PREPARING ESTERQUATS | Akzo Nobel N.V. (NL) | 2002-04-24 | — | — | EP | disclosed |
| US-6214091-B1 | Method and compound for inhibiting the plugging of conduits by gas hydrates | SHELL OIL COMPANY | 2001-04-10 | — | — | US | disclosed |
| WO-2001009082-A1 | PROCESS FOR PREPARING ESTERQUATS | AKZO NOBEL N.V. (NL) | 2001-02-08 | — | — | WO | disclosed |
| US-6152993-A | Method for inhibiting the plugging of conduits by gas hydrates | SHELL OIL COMPANY (US) | 2000-11-28 | — | — | US | disclosed |
| EP-1017925-A1 | METHOD AND COMPOUND FOR INHIBITING THE PLUGGING OF CONDUITS BY GAS HYDRATES | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 2000-07-12 | — | — | EP | disclosed |
| WO-1999013197-A1 | METHOD AND COMPOUND FOR INHIBITING THE PLUGGING OF CONDUITS BY GAS HYDRATES | SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) | 1999-03-18 | — | — | WO | disclosed |