SCHEMBL6791446

SCHEMBL6791446

O=[N+]([O-])c1ccc(C#CCCCO)c(C(F)(F)F)c1

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.55
POLB P06746 1/20 0.43
PDE7A Q13946 1/20 0.39
MAPT P10636 5/20 0.38
HTT P42858 4/20 0.38
LMNA P02545 3/20 0.38
MAPK1 P28482 1/20 0.38
MEN1 O00255 5/20 0.38
KMT2A Q03164 5/20 0.38
GAA P10253 1/20 0.38
PTGES O14684 1/20 0.37
PKM P14618 3/20 0.36
AKR1C3 P42330 2/20 0.36
AKR1C2 P52895 2/20 0.36
TP53 P04637 1/20 0.36
AR P10275 4/20 0.36
RORC P51449 1/20 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
SCHEMBL25756855 0.95 ALDH1A1 (0.53) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL25756934 0.95 ALDH1A1 (0.53) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL2791323 0.92 ALDH1A1 (0.51) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL498047 0.85 ALDH1A1 (0.42) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL25756941 0.84 ALDH1A1 (0.42) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL25756864 0.81 ALDH1A1 (0.42) ALDH1A1POLBMAPTHTTLMNA
SCHEMBL6785061 0.80 ALDH1A1 (0.46) ALDH1A1MAPTHTTMAPK1MEN1
SCHEMBL1407841 0.78 ALDH1A1 (0.43) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL6791424 0.77 ALDH1A1 (0.46) ALDH1A1POLBPDE7AMAPTHTT
SCHEMBL6791413 0.77 HTT (0.51) ALDH1A1MAPTHTTLMNAMEN1

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
US-6784184-B2 FOR THERAPY OF RAS- ONCOGENE-DEPENDENT TUMORS, SUCH AS CANCERS OF PANCREAS, COLON, BLADDER, AND THYROID; USEFUL FOR CONTROLLING METASTASIS, SUPPRESSING ANGIOGENESIS, INDUCING APOPTOSIS, AND RAS-ASSOCIATED PROLIFERATIVE DISEASES WYETH HOLDINGS CORPORATION 2004-08-31 US disclosed
US-6605628-B1 Treatment of ras oncogene-dependent tumors; controlling metastasis, suppressing angiogenesis, inducing apoptosis WYETH HOLDINGS CORPORATION 2003-08-12 US disclosed