Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
The experimentally established mechanism targets of Hydrochloric Acid. 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 | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 5/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.46 |
| ▸ | GAA | P10253 | 2/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.46 |
| ▸ | THRB | P10828 | 1/20 | 0.42 |
| ▸ | NPC1 | O15118 | 1/20 | 0.40 |
| ▸ | PTGS2 | P35354 | 2/20 | 0.38 |
| ▸ | TPMT | P51580 | 1/20 | 0.37 |
| ▸ | TSHR | P16473 | 1/20 | 0.37 |
| ▸ | TP53 | P04637 | 1/20 | 0.36 |
| ▸ | TUBB4A | P04350 | 1/20 | 0.36 |
| ▸ | TUBB | P07437 | 1/20 | 0.36 |
| ▸ | TUBA3C | P0DPH7 | 1/20 | 0.36 |
| ▸ | TUBA1B | P68363 | 1/20 | 0.36 |
| ▸ | TUBA4A | P68366 | 1/20 | 0.36 |
| ▸ | TUBB4B | P68371 | 1/20 | 0.36 |
| ▸ | TUBB3 | Q13509 | 1/20 | 0.36 |
| ▸ | TUBB2A | Q13885 | 1/20 | 0.36 |
| ▸ | TUBB8 | Q3ZCM7 | 1/20 | 0.36 |
| ▸ | TUBA3E | Q6PEY2 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL2101809 | 0.95 | CYP3A4 (0.50) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| Hydrochloric Acid SCHEMBL2103697 | 0.93 | CYP3A4 (0.48) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| SCHEMBL17000445 | 0.84 | CYP3A4 (0.44) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| SCHEMBL7953864 | 0.82 | ALDH1A1 (0.47) | CYP3A4ALDH1A1GAAKDM4ENPC1 | |
| SCHEMBL2103590 | 0.82 | CYP3A4 (0.45) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| SCHEMBL19922066 | 0.80 | PTGS2 (0.42) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| SCHEMBL10755122 | 0.80 | CA2 (0.43) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| Propionic Acid SCHEMBL11758035 | 0.78 | ALDH1A1 (0.53) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| SCHEMBL25027218 | 0.76 | KDM4E (0.49) | CYP3A4ALDH1A1GAAKDM4ETHRB | |
| SCHEMBL4487009 | 0.74 | GAA (0.45) | ALDH1A1GAAKDM4ETHRBTPMT |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2316459-B1 | 2,4-pyrimidinediamine compounds for use in methods of treating or preventing autoimmune diseases | RIGEL PHARMACEUTICALS INC (US) | 2013-11-06 | — | — | EP | disclosed |
| US-8557806-B2 | Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds | RIGEL PHARMACEUTICALS, INC. (US) | 2013-10-15 | — | — | US | disclosed |
| US-8158621-B2 | Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds | RIGEL PHARMACEUTICALS, INC. (US) | 2012-04-17 | — | — | US | disclosed |
| US-7825116-B2 | -(2-Aminopyrid-6-yl)-5-fluoro-N2-[3-(N-methylamino)carbonylmethyleneoxyphenyl]-2,4-pyrimidinediamine; signal transduction cascade inhibitor; Fc receptors for immunoglobulins IgE and IgG antagonist; autoimmune diseases, antiinflammatory agent; rheumatoid arthritis, multiple sclerosis | RIGEL PHARMACEUTICALS, INC. (US) | 2010-11-02 | — | — | US | disclosed |
| US-7812029-B1 | such as N4-[(2,2-Dimethyl-4H-benzo[1,4]oxazin-3-one)-6-yl]-5-fluoro-N2-[3-(methylaminocarbonylmethyleneoxy)phenyl]-2,4-pyrimidinediamine; Glomerulonephritis; rheumatoid arthritis; systemic lupus erythematosis; multiple sclerosis | RIGEL PHARMACEUTICALS, INC. (US) | 2010-10-12 | — | — | US | disclosed |
| US-7517886-B2 | Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds | RIGEL PHARMACEUTICALS, INC. (US) | 2009-04-14 | — | — | US | disclosed |