SCHEMBL8084525

SCHEMBL8084525

CC1=C(n2cc([N+](=O)[O-])ccc2=O)c2cc(C#N)ccc2OC1(C)C

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 5/20 0.40
MALT1 Q9UDY8 1/20 0.33
PGR P06401 1/20 0.32
VCAM1 P19320 2/20 0.32
RAD51 Q06609 1/20 0.32
P2RY6 Q15077 1/20 0.31
KCNJ1 P48048 2/20 0.31
KCNH2 Q12809 2/20 0.31
ABCB1 P08183 4/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
PKM P14618 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
MAPT P10636 1/20 0.30

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
SCHEMBL8085417 0.88 MALT1 (0.37) MALT1PGRMEN1KMT2AMAPT
SCHEMBL8088791 0.86 ABCC9 (0.39) ABCC9MALT1VCAM1P2RY6ABCB1
SCHEMBL8085230 0.85 ABCC9 (0.39) ABCC9MALT1VCAM1P2RY6
SCHEMBL8088508 0.85 ABCC9 (0.39) ABCC9MALT1VCAM1P2RY6ABCB1
SCHEMBL7267033 0.84 MALT1 (0.35) ABCC9MALT1ABCB1
SCHEMBL8077233 0.84 ABCC9 (0.40) ABCC9MALT1ABCB1
SCHEMBL8085328 0.84 ABCC9 (0.36) ABCC9MALT1ABCB1MAPT
SCHEMBL8090111 0.82 RARA (0.36) ABCC9MALT1ABCB1MAPT
SCHEMBL8084273 0.81 VCAM1 (0.38) ABCC9MALT1VCAM1P2RY6MAPT
SCHEMBL8077169 0.81 ABCC9 (0.36) ABCC9MALT1VCAM1MAPT

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6153627-A Chroman derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-11-28 US disclosed
US-6040308-A Chroman derivatives MERCK GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-03-21 US disclosed
US-5387587-A Chroman derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1995-02-07 US disclosed
US-5013853-A Chroman derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1991-05-07 US disclosed