SCHEMBL6790072

SCHEMBL6790072

COc1ccc(C#CCCCO)c([N+](=O)[O-])c1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.42
MAPK1 P28482 3/20 0.42
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
MAPT P10636 6/20 0.40
SMN1; SMN2 Q16637 5/20 0.40
NPC1 O15118 3/20 0.40
RAB9A P51151 3/20 0.40
KDM4E B2RXH2 1/20 0.40
RECQL P46063 1/20 0.40
LMNA P02545 3/20 0.39
AKR1C3 P42330 2/20 0.39
AKR1C2 P52895 2/20 0.39
HPGD P15428 1/20 0.39
POLB P06746 1/20 0.38

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
SCHEMBL6299855 0.85 ALDH1A1 (0.45) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL6791413 0.77 HTT (0.51) ALDH1A1MEN1KMT2AMAPTSMN1; SMN2
SCHEMBL14387569 0.77 ALDH1A1 (0.41) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL3582642 0.75 ALDH1A1 (0.49) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL23932999 0.75 SMN1; SMN2 (0.39) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL30776685 0.75 SMN1; SMN2 (0.39) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL6796985 0.74 TTR (0.47) ALDH1A1MEN1KMT2AMAPTSMN1; SMN2
SCHEMBL4883148 0.74 ALDH1A1 (0.47) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL13931955 0.74 ALDH1A1 (0.47) ALDH1A1MAPK1MEN1KMT2AMAPT
SCHEMBL2258930 0.73 VCAM1 (0.58) ALDH1A1MAPK1MEN1KMT2AMAPT

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