SCHEMBL17660373

SCHEMBL17660373

CCc1cccc(-c2ccnc(N)c2[N+](=O)[O-])c1C

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 6/20 0.42
▸ KMT2A Q03164 2/20 0.42
▸ ALDH1A1 P00352 3/20 0.41
▸ TP53 P04637 1/20 0.41
▸ HTT P42858 6/20 0.40
▸ NPY1R P25929 1/20 0.38
▸ LMNA P02545 6/20 0.38
▸ KDM4E B2RXH2 1/20 0.37
▸ MITF O75030 1/20 0.37
▸ NOD2 Q9HC29 1/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.37
▸ TDP1 Q9NUW8 1/20 0.36
▸ NPC1 O15118 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ NOS3 P29474 1/20 0.36
▸ NOS2 P35228 1/20 0.36

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
SCHEMBL18131092 0.79 SMN1; SMN2 (0.50) MAPTKMT2AALDH1A1TP53HTT
SCHEMBL17664647 0.79 KCNA5 (0.39) MAPTKMT2AALDH1A1TP53HTT
SCHEMBL23362140 0.78 MAPT (0.47) MAPTKMT2AALDH1A1TP53HTT
SCHEMBL5145767 0.77 MAPT (0.47) MAPTKMT2AALDH1A1HTTNPY1R
SCHEMBL17555748 0.73 MAPT (0.49) MAPTKMT2AHTTNPY1RLMNA
SCHEMBL27734089 0.73 SMN1; SMN2 (0.47) MAPTKMT2AALDH1A1TP53HTT
SCHEMBL17646028 0.71 BTK (0.43) MAPTKMT2AALDH1A1TP53HTT
SCHEMBL1840937 0.71 MEN1 (0.48) MAPTKMT2AALDH1A1HTTNPY1R
SCHEMBL29674727 0.70 NOS2 (0.50) MAPTKMT2AALDH1A1TP53HTT
SCHEMBL204345 0.70 NOS2 (0.50) MAPTKMT2AALDH1A1TP53HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160096834-A1 HETEROARYL COMPOUNDS AS BTK INHIBITORS AND USES THEREOF MERCK PATENT GMBH (DE) 2016-04-07 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20160096834-A1 HETEROARYL COMPOUNDS AS BTK INHIBITORS AND USES THEREOF BTK, SYK, LYN MAPT 4172/4885KMT2A 1014/4885ALDH1A1 4687/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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