SCHEMBL9945041

SCHEMBL9945041

CCCNC(=O)c1cc([N+](=O)[O-])c(NC(C)(C)CO)cc1N1CCC(C)CC1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.42
MAPT P10636 6/20 0.41
MAPK1 P28482 4/20 0.41
ALDH1A1 P00352 7/20 0.40
GPR174 Q9BXC1 3/20 0.40
GAA P10253 2/20 0.40
CTPS1 P17812 1/20 0.40
HTT P42858 3/20 0.40
TDP1 Q9NUW8 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
MEN1 O00255 3/20 0.38
CSF1R P07333 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
SCHEMBL9944808 0.87 KMT2A (0.46) KMT2AMAPTMAPK1ALDH1A1GPR174
SCHEMBL9944993 0.79 ALDH1A1 (0.40) KMT2AMAPTMAPK1ALDH1A1GAA
SCHEMBL9944846 0.79 KMT2A (0.47) KMT2AMAPTMAPK1ALDH1A1GPR174
SCHEMBL9945040 0.78 NPC1 (0.40) KMT2AMAPTALDH1A1GAAHTT
SCHEMBL9945032 0.76 MAPT (0.48) KMT2AMAPTMAPK1ALDH1A1GAA
SCHEMBL9944769 0.76 MAPT (0.48) KMT2AMAPTMAPK1ALDH1A1GAA
SCHEMBL9945015 0.74 MAPT (0.42) KMT2AMAPTMAPK1ALDH1A1GPR174
SCHEMBL9944989 0.73 ALDH1A1 (0.44) KMT2AMAPTALDH1A1GAASMN1; SMN2
SCHEMBL9944806 0.72 ALDH1A1 (0.41) KMT2AMAPTALDH1A1GAASMN1; SMN2
SCHEMBL9944969 0.72 ALDH1A1 (0.37) KMT2AMAPTALDH1A1GAASMN1; 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-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 KMT2A 3376/4885MAPT 4336/4885MAPK1 1240/4885

“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.