SCHEMBL11096008

SCHEMBL11096008

COc1ccc(Br)c(C(C#N)(CCC(=O)O)CCC(=O)O)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.41
TDP1 Q9NUW8 1/20 0.40
HSD17B10 Q99714 4/20 0.40
HPGD P15428 3/20 0.40
HTT P42858 2/20 0.40
ALDH1A1 P00352 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C19 P33261 1/20 0.40
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
PTGS1 P23219 1/20 0.37
AKR1C3 P42330 1/20 0.37
AKR1C2 P52895 1/20 0.37
PDE4B Q07343 1/20 0.37
NPSR1 Q6W5P4 1/20 0.36
CYP2C9 P11712 1/20 0.36
TSHR P16473 1/20 0.36
HIF1A Q16665 1/20 0.36
FFAR1 O14842 1/20 0.36
KDM4E B2RXH2 2/20 0.35

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
SCHEMBL11091478 0.78 NPC1 (0.46) POLBTDP1HSD17B10HPGDHTT
SCHEMBL11074467 0.76 LMNA (0.46) POLBHSD17B10HPGDALDH1A1CYP1A2
SCHEMBL11099776 0.74 HSD17B10 (0.51) TDP1HSD17B10HPGDHTTALDH1A1
SCHEMBL11823942 0.74 HSD17B10 (0.38) POLBTDP1HSD17B10HPGDHTT
SCHEMBL11826046 0.74 HSD17B10 (0.38) POLBHSD17B10HPGDHTTALDH1A1
SCHEMBL11828529 0.73 TDP1 (0.41) POLBTDP1HSD17B10HPGDHTT
SCHEMBL11097777 0.73 HSD17B10 (0.37) HSD17B10ALDH1A1CYP1A2CYP2C19RAB9A
SCHEMBL11822542 0.72 HSD17B10 (0.38) HSD17B10HPGDALDH1A1CYP2C9TSHR
SCHEMBL11259430 0.72 RXRA (0.38) POLBHSD17B10HPGDHTTALDH1A1
SCHEMBL11822888 0.72 HSD17B10 (0.46) HSD17B10HPGDHTTALDH1A1CYP1A2

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-4460604-A ANALGESICS, NARCOTIC ANTAGONIST THE UPJOHN COMPANY (US) 1984-07-17 US disclosed
US-4180584-A ANALGESIC; NARCOTIC ANTAGONIST THE UPJOHN COMPANY (US) 1979-12-25 US disclosed
US-4065573-A ANALGESICS THE UPJOHN COMPANY (US) 1977-12-27 US disclosed