SCHEMBL15836459

SCHEMBL15836459

Cc1cc[n+](Cc2ccccc2)cc1Br

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.49
▸ KDM4E B2RXH2 2/20 0.49
▸ RAB9A P51151 1/20 0.49
▸ ACHE P22303 5/20 0.47
▸ CHKA P35790 6/20 0.47
▸ LMNA P02545 4/20 0.47
▸ HTT P42858 2/20 0.47
▸ SMN1; SMN2 Q16637 2/20 0.47
▸ BCHE P06276 1/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.41

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
Bromide SCHEMBL15821503 0.98 ACHE (0.50) ALDH1A1KDM4ERAB9AACHECHKA
Bromide SCHEMBL23858158 0.84 CHKA (0.49) ALDH1A1KDM4ERAB9AACHECHKA
SCHEMBL5307716 0.83 ALDH1A1 (0.53) ALDH1A1KDM4ERAB9AACHECHKA
Hydrochloric Acid SCHEMBL7307884 0.81 ALDH1A1 (0.56) ALDH1A1KDM4ERAB9AACHECHKA
SCHEMBL31652036 0.81 ACHE (0.48) ALDH1A1KDM4ERAB9AACHECHKA
SCHEMBL22674284 0.80 NPC1 (0.38) ALDH1A1KDM4ERAB9AACHECHKA
SCHEMBL25848023 0.79 LMNA (0.47) ALDH1A1KDM4ERAB9AACHECHKA
SCHEMBL28927098 0.79 ACHE (0.51) ALDH1A1KDM4ERAB9AACHECHKA
Hydrochloric Acid SCHEMBL10670016 0.76 ALDH1A1 (0.50) ALDH1A1KDM4ERAB9AACHECHKA
SCHEMBL15836427 0.76 ALDH1A1 (0.46) ALDH1A1KDM4ERAB9AACHECHKA

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.

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-2014097150-A1 PROCESS FOR THE PREPARATION OF TOFACITINIB AND INTERMEDIATES THEREOF RANBAXY LABORATORIES LIMITED (IN) 2014-06-26 — — 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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