SCHEMBL11099780

SCHEMBL11099780

COc1ccc(CC(C#N)(CCC(=O)O)CCC(=O)O)cc1Br

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 5/20 0.43
HDAC6 Q9UBN7 4/20 0.43
ALDH1A1 P00352 4/20 0.42
KDM4E B2RXH2 2/20 0.42
TDP1 Q9NUW8 2/20 0.42
GAA P10253 2/20 0.42
LMNA P02545 1/20 0.42
MAPT P10636 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
ABL1 P00519 1/20 0.39
RIN1 Q13671 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
HPGD P15428 2/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C19 P33261 1/20 0.39
ALOX15 P16050 1/20 0.39
TSHR P16473 1/20 0.39
HSD17B10 Q99714 1/20 0.39

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
SCHEMBL11091483 0.79 FFAR1 (0.47) KDM4ETSHR
SCHEMBL11099776 0.78 HSD17B10 (0.51) ALDH1A1KDM4ETDP1LMNAMEN1
SCHEMBL11074465 0.78 CYP1A2 (0.48) LMNAMEN1KMT2ACYP1A2
SCHEMBL3683765 0.76 FFAR4 (0.53) HDAC1HDAC6ALDH1A1KDM4ETDP1
SCHEMBL138449 0.75 GAA (0.68) HDAC1HDAC6ALDH1A1KDM4ETDP1
SCHEMBL3686168 0.73 SELP (0.53) HDAC1HDAC6ALDH1A1KDM4ETDP1
SCHEMBL16114691 0.70 MAPT (0.49) HDAC1HDAC6ALDH1A1KDM4ETDP1
SCHEMBL2853330 0.70 HDAC1 (0.58) HDAC1HDAC6ALDH1A1KDM4ETDP1
SCHEMBL12775643 0.69 HTT (0.53) HDAC1HDAC6ALDH1A1KDM4ETDP1
SCHEMBL21916942 0.69 HDAC1 (0.54) HDAC1HDAC6ALDH1A1KDM4ETDP1

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