SCHEMBL11178137

SCHEMBL11178137

CN=C(NC#N)NCC[S+]([O-])Cc1[nH]cnc1Br

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 13/20 0.47
▸ HRH3 Q9Y5N1 9/20 0.47
▸ CYP3A4 P08684 3/20 0.46
▸ CYP2D6 P10635 3/20 0.46
▸ LMNA P02545 2/20 0.46
▸ TSHR P16473 2/20 0.46
▸ HRH2 P25021 2/20 0.46
▸ MEN1 O00255 1/20 0.46
▸ SLC22A2 O15244 1/20 0.46
▸ CYP1A2 P05177 1/20 0.46
▸ GLA P06280 1/20 0.46
▸ ATP4A P20648 1/20 0.46
▸ APEX1 P27695 1/20 0.46
▸ PDE4A P27815 1/20 0.46
▸ CYP2C19 P33261 1/20 0.46
▸ ADRA1A P35348 1/20 0.46
▸ ATP4B P51164 1/20 0.46
▸ KMT2A Q03164 1/20 0.46
▸ SMN1; SMN2 Q16637 1/20 0.46
▸ SLC47A2 Q86VL8 1/20 0.46

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
SCHEMBL11179026 0.88 HRH4 (0.51) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11190072 0.82 HRH4 (0.54) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11178131 0.80 HRH4 (0.33) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11178134 0.80 HRH4 (0.33) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL7653936 0.78 CYP3A4 (0.67) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL10413112 0.78 CYP3A4 (0.67) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11180142 0.77 HRH4 (0.40) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11173793 0.75 HRH4 (0.40) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11179536 0.73 HRH4 (0.41) HRH4HRH3CYP3A4CYP2D6LMNA
SCHEMBL11174311 0.73 HRH4 (0.38) HRH4HRH3CYP3A4CYP2D6LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4413130-A INHIBITORS OF HISTAMINE H-2 RECEPTORS SMITH KLINE & FRENCH LABORATORIES LIMITED (GB) 1983-11-01 — — US disclosed
US-4338328-A HISTAMINE H-2 RECEPTOR ANTAGONISTS SMITHKLINE & FRENCH LABORATORIES LIMITED (GB) 1982-07-06 — — US disclosed
US-4255425-A ANTIHESTAMINES SMITH KLINE & FRENCH LABORATORIES LIMITED (GB) 1981-03-10 — — US disclosed
US-4140783-A INHIBITORS OF HISTAMINE H-2 RECEPTORS SMITH KLINE & FRENCH LABORATORIES LIMITED (GB) 1979-02-20 — — US disclosed
US-4056620-A INHIBITION OF HISTAMINE H-2 RECEPTORS SMITH KLINE & FRENCH LABORATORIES LIMITED (EN) 1977-11-01 — — US disclosed
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