SCHEMBL5307716

SCHEMBL5307716

Cc1cc[n+](Cc2ccccc2)cc1C

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.53
▸ KDM4E B2RXH2 2/20 0.53
▸ RAB9A P51151 1/20 0.53
▸ CHKA P35790 7/20 0.52
▸ LMNA P02545 4/20 0.52
▸ HTT P42858 2/20 0.52
▸ SMN1; SMN2 Q16637 2/20 0.52
▸ ACHE P22303 3/20 0.51
▸ CHRNA7 P36544 2/20 0.47
▸ CHRNA10 Q9GZZ6 2/20 0.47
▸ CHRNA9 Q9UGM1 2/20 0.47
▸ BCHE P06276 1/20 0.44
▸ NPSR1 Q6W5P4 1/20 0.44
▸ L3MBTL1 Q9Y468 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.

Compoundsimilaritytop predictedshared targets
Hydrochloric Acid SCHEMBL7307884 0.98 ALDH1A1 (0.56) ALDH1A1KDM4ERAB9ACHKALMNA
SCHEMBL4402996 0.84 CHRNA7 (0.66) ALDH1A1KDM4ERAB9ACHKALMNA
SCHEMBL28927098 0.83 ACHE (0.51) ALDH1A1KDM4ERAB9ACHKALMNA
SCHEMBL15836459 0.83 ALDH1A1 (0.49) ALDH1A1KDM4ERAB9ACHKALMNA
Bromide SCHEMBL23858158 0.82 CHKA (0.49) ALDH1A1KDM4ERAB9ACHKALMNA
Bromide SCHEMBL15821503 0.82 ACHE (0.50) ALDH1A1KDM4ERAB9ACHKALMNA
Hydrochloric Acid SCHEMBL19468916 0.82 ALDH1A1 (0.51) ALDH1A1KDM4ERAB9ACHKALMNA
SCHEMBL15836427 0.80 ALDH1A1 (0.46) ALDH1A1KDM4ERAB9ACHKALMNA
Hydrochloric Acid SCHEMBL10670016 0.80 ALDH1A1 (0.50) ALDH1A1KDM4ERAB9ACHKALMNA
SCHEMBL19601104 0.80 ALDH1A1 (0.58) ALDH1A1KDM4ERAB9ACHKALMNA

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9481679-B2 Process for the preparation of tofacitinib and intermediates thereof SUN PHARMACEUTICAL INDUSTRIES LIMITED (IN) 2016-11-01 — — US disclosed
US-20150322072-A1 PROCESS FOR THE PREPARATION OF TOFACITINIB AND INTERMEDIATES THEREOF RANBAXY LABORATORIES LIMITED (IN) 2015-11-12 — — US disclosed
WO-2007006418-A1 IONIC-LIQUID-CONTAINING PRODUCTS FOR DYEING AND/OR BRIGHTENING KERATIN FIBRES HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 2007-01-18 — — WO disclosed
WO-2006131234-A1 COSMETIC COMPOSITIONS COMPRISING IONIC LIQUIDS HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 2006-12-14 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20150322072-A1 PROCESS FOR THE PREPARATION OF TOFACITINIB AND INTERMEDIATES THEREOF JAK3, JAK2, JAK1 ALDH1A1 3248/4885KDM4E 819/4885RAB9A 2502/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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