SCHEMBL9972172

SCHEMBL9972172

CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 5/20 0.76
▸ TP53 P04637 3/20 0.76
▸ KMT2A Q03164 6/20 0.73
▸ MEN1 O00255 5/20 0.73
▸ LMNA P02545 3/20 0.71
▸ ALDH1A1 P00352 4/20 0.63
▸ NPSR1 Q6W5P4 2/20 0.59
▸ KDM4E B2RXH2 2/20 0.58
▸ NPC1 O15118 1/20 0.58
▸ HPGD P15428 1/20 0.58
▸ CASP3 P42574 1/20 0.58
▸ HTT P42858 1/20 0.58
▸ RAB9A P51151 1/20 0.58
▸ SMN1; SMN2 Q16637 1/20 0.58
▸ SENP7 Q9BQF6 1/20 0.58
▸ SENP6 Q9GZR1 1/20 0.58
▸ POLB P06746 3/20 0.57
▸ RXFP1 Q9HBX9 1/20 0.56
▸ RECQL P46063 1/20 0.55

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
SCHEMBL9972173 0.98 MAPT (0.72) MAPTTP53KMT2AMEN1LMNA
SCHEMBL8001203 0.90 MAPT (0.67) MAPTTP53KMT2AMEN1LMNA
SCHEMBL1101905 0.90 MAPT (0.67) MAPTTP53KMT2AMEN1LMNA
SCHEMBL13407753 0.90 MAPT (0.78) MAPTTP53KMT2AMEN1LMNA
SCHEMBL8002634 0.89 MAPT (0.67) MAPTTP53KMT2AMEN1LMNA
SCHEMBL1102246 0.88 MAPT (0.64) MAPTTP53KMT2AMEN1LMNA
SCHEMBL13407750 0.84 MAPT (0.75) MAPTTP53KMT2AMEN1LMNA
SCHEMBL4144240 0.81 MAPT (0.62) MAPTTP53KMT2AMEN1LMNA
SCHEMBL1101960 0.78 ALDH1A1 (1.00) MAPTKMT2AMEN1LMNAALDH1A1
SCHEMBL541068 0.78 KMT2A (0.73) MAPTTP53KMT2AMEN1ALDH1A1

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-8309543-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 — — US disclosed
US-8309543-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 — — US disclosed
US-8202861-B2 Drugs for various disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-19 — — US disclosed
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