SCHEMBL1718522

SCHEMBL1718522

O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.67
MEN1 O00255 4/20 0.67
ALDH1A1 P00352 6/20 0.66
NPSR1 Q6W5P4 2/20 0.66
ESR1 P03372 1/20 0.66
POLB P06746 1/20 0.66
MAPT P10636 1/20 0.66
BLM P54132 1/20 0.66
LMNA P02545 4/20 0.56
SMN1; SMN2 Q16637 2/20 0.56
HTT P42858 2/20 0.56
RAB9A P51151 2/20 0.54
TSHR P16473 1/20 0.54
KDM4E B2RXH2 4/20 0.53
ERCC1 P07992 1/20 0.53
DNASE1 P24855 1/20 0.53
FEN1 P39748 1/20 0.53
ERCC4 Q92889 1/20 0.53
HPGD P15428 2/20 0.49
RXFP1 Q9HBX9 2/20 0.49

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
SCHEMBL1717837 0.95 KMT2A (0.65) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1718567 0.86 KMT2A (0.65) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1718369 0.85 RXFP1 (0.59) KMT2AMEN1ALDH1A1POLBMAPT
SCHEMBL1718708 0.85 ALDH1A1 (0.72) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1718975 0.85 ALDH1A1 (0.65) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1717876 0.83 ALDH1A1 (0.70) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1717661 0.83 ALDH1A1 (0.69) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1718178 0.83 ALDH1A1 (0.80) KMT2AMEN1ALDH1A1NPSR1ESR1
SCHEMBL1718799 0.83 ALDH1A1 (0.68) ALDH1A1NPSR1POLBMAPTLMNA
SCHEMBL1718368 0.83 ALDH1A1 (0.69) KMT2AMEN1ALDH1A1NPSR1ESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1506196-B1 PYRAZOLOPYRIMIDINES AS SODIUM CHANNEL INHIBITORS ICAGEN INC (US) 2012-01-18 EP claimed
EP-1506196-B1 PYRAZOLOPYRIMIDINES AS SODIUM CHANNEL INHIBITORS ICAGEN INC (US) 2012-01-18 EP disclosed