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.
⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL102331 | 0.67 | PDPK1 (0.59) | — | |
| SCHEMBL31556353 | 0.65 | PDPK1 (0.56) | — | |
| SCHEMBL6063 | 0.65 | — | — | |
| SCHEMBL30632310 | 0.65 | PDPK1 (0.56) | — | |
| SCHEMBL30534095 | 0.65 | PDPK1 (0.56) | — | |
| SCHEMBL31083943 | 0.65 | — | — | |
| Aminothiazole SCHEMBL7401 | 0.65 | — | — | |
| Aminothiazole SCHEMBL1136755 | 0.65 | — | — | |
| Aminothiazole SCHEMBL4962431 | 0.65 | ALDH1A1 (1.00) | — | |
| Aminothiazole SCHEMBL10428703 | 0.65 | — | — |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7713994-B2 | Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof | WYETH LLC (US) | 2010-05-11 | — | — | US | disclosed |
| CN-101356159-A | Substituted isoquinoline-1, 3(2H,4H) -diones, 1-thio-1, 4-dihydro-2H-isoquinoline-3-ones and 1, 4-dihydro-3 (2H) -isoquinolones and their use as kinase inhibitors | WYETH CORP (US) | 2009-01-28 | — | — | CN | disclosed |
| EP-1963273-A2 | SUBSTITUTED ISOQUINOLINE-1,3(2H,4H)-DIONES, 1-THIOXO-1,4-DIHYDRO-2H-ISOQUINOLINE-3-ONES AND 1,4-DIHYDRO-3(2H)-ISOQUINOLONES AND USE THEREOF AS KINASE INHIBITORS | Wyeth a Corporation of the State of Delaware (US) | 2008-09-03 | — | — | EP | disclosed |
| US-20080085890-A1 | Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof | WYETH (US) | 2008-04-10 | — | — | US | disclosed |
| WO-2007075783-A2 | SUBSTITUTED ISOQUINOLINE-1,3(2H,4H)-DIONES, 1-THIOXO-1,4-DIHYDRO-2H-ISOQUINOLINE-3-ONES AND 1,4-DIHYDRO-3(2H)-ISOQUINOLONES AND USE THEREOF AS KINASE INHIBITOR | WYETH (US) | 2007-07-05 | — | — | WO | disclosed |
| US-7223753-B2 | Diazabicyclic biaryl derivatives | NEUROSEARCH A/S (DK) | 2007-05-29 | — | — | US | disclosed |
| EP-1562945-B1 | 1,4-DIAZABICYCLO(3,2,2)NONANE DERIVATIVES, PREPARATION AND THERAPEUTICAL USE THEREOF | NEUROSEARCH AS (DK) | 2006-11-15 | — | — | EP | disclosed |
| EP-1562945-A1 | 1,4-DIAZABICYCLO(3,2,2)NONANE DERIVATIVES, PREPARATION AND THERAPEUTICAL USE THEREOF | NEUROSEARCH A/S (DK) | 2005-08-17 | — | — | EP | disclosed |
| US-20040127491-A1 | Novel diazabicyclic biaryl derivatives | ANIONA APS (DK) | 2004-07-01 | — | — | US | disclosed |
| WO-2004043960-A1 | 1,4-DIAZABICYCLO (3,2,2)NONANE DERIVATIVES, PREPARATION AND THERAPEUTICAL USE THEREOF | NEUROSEARCH A/S (DK) | 2004-05-27 | — | — | WO | disclosed |