SCHEMBL6796985

SCHEMBL6796985

COc1ccc([N+](=O)[O-])cc1C#CCCCO

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
HTT P42858 3/20 0.44
MEN1 O00255 4/20 0.43
KMT2A Q03164 4/20 0.43
SMN1; SMN2 Q16637 5/20 0.43
MAPT P10636 5/20 0.43
HPGD P15428 2/20 0.43
NPC1 O15118 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
RAB9A P51151 1/20 0.43
LMNA P02545 3/20 0.42
PKM P14618 1/20 0.41
ALDH1A1 P00352 5/20 0.41
CRHBP P24387 2/20 0.40
CRHR2 Q13324 2/20 0.40

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
SCHEMBL6791413 0.90 HTT (0.51) TTRTDP1HTTMEN1KMT2A
SCHEMBL6305417 0.85 TDP1 (0.50) TTRTDP1HTTMEN1KMT2A
SCHEMBL6791424 0.83 ALDH1A1 (0.46) TDP1HTTKMT2ASMN1; SMN2MAPT
SCHEMBL6785061 0.80 ALDH1A1 (0.46) TDP1HTTMEN1KMT2ASMN1; SMN2
SCHEMBL20303168 0.78 TDP1 (0.57) TTRTDP1HTTMEN1KMT2A
SCHEMBL25289661 0.75 HDAC11 (0.49) MEN1KMT2ASMN1; SMN2MAPTCYP1A2
SCHEMBL30506566 0.75 HDAC11 (0.49) MEN1KMT2ASMN1; SMN2MAPTCYP1A2
SCHEMBL30776685 0.75 SMN1; SMN2 (0.39) TTRTDP1HTTMEN1KMT2A
SCHEMBL23932999 0.75 SMN1; SMN2 (0.39) TTRTDP1HTTMEN1KMT2A
SCHEMBL6300165 0.75 HTT (0.55) TDP1HTTMEN1KMT2ASMN1; SMN2

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