SCHEMBL9945015

SCHEMBL9945015

CC1CCN(c2cc(NCC(C)(C)O)c([N+](=O)[O-])cc2C(=O)N[C@H]2CC[C@H](C)CC2)CC1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.42
MAPK1 P28482 4/20 0.42
POLB P06746 1/20 0.42
ALDH1A1 P00352 7/20 0.42
CTPS1 P17812 1/20 0.41
GPR174 Q9BXC1 2/20 0.41
HTT P42858 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
KMT2A Q03164 3/20 0.40
GAA P10253 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.39
MEN1 O00255 2/20 0.39
CSF1R P07333 1/20 0.39

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
SCHEMBL9945019 0.93 ALDH1A1 (0.44) MAPTMAPK1POLBALDH1A1HTT
SCHEMBL9945026 0.86 CTPS1 (0.45) MAPTMAPK1POLBALDH1A1CTPS1
SCHEMBL9945014 0.85 ALDH1A1 (0.47) MAPTALDH1A1HTTKMT2AGAA
SCHEMBL9945016 0.84 NPC1 (0.39) MAPTPOLBALDH1A1GAA
SCHEMBL9944951 0.84 POLB (0.42) MAPTMAPK1POLBALDH1A1CTPS1
SCHEMBL9945017 0.84 KMT2A (0.51) MAPTMAPK1POLBALDH1A1CTPS1
SCHEMBL9944825 0.82 POLB (0.44) MAPTMAPK1POLBALDH1A1CTPS1
SCHEMBL9944743 0.82 MAPT (0.42) MAPTMAPK1POLBALDH1A1CTPS1
SCHEMBL9944883 0.81 POLB (0.39) MAPTMAPK1POLBALDH1A1CTPS1
SCHEMBL9944912 0.81 POLB (0.51) MAPTMAPK1POLBALDH1A1CTPS1

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-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES MAPT 4336/4885MAPK1 1240/4885POLB 2315/4885

“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.