SCHEMBL9944914

SCHEMBL9944914

CNc1cc(N2CC(F)C2)c(C(=O)N[C@H]2CC[C@H](C)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
POLB P06746 1/20 0.40
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
TAS1R3 Q7RTX0 1/20 0.38
TAS1R1 Q7RTX1 1/20 0.38
TAS1R2 Q8TE23 1/20 0.38
MAPT P10636 3/20 0.36
MAPK1 P28482 2/20 0.36
CTPS1 P17812 1/20 0.35
GPR174 Q9BXC1 1/20 0.35
KMT2A Q03164 2/20 0.34
MEN1 O00255 1/20 0.34
HCAR3 P49019 1/20 0.34

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
SCHEMBL9944836 0.94 POLB (0.41) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944945 0.94 POLB (0.41) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944825 0.92 POLB (0.44) ALDH1A1POLBNPC1RAB9AMAPT
SCHEMBL9945004 0.91 ALDH1A1 (0.42) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944947 0.91 ALDH1A1 (0.42) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944810 0.91 ALDH1A1 (0.42) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944889 0.91 ALDH1A1 (0.42) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944920 0.89 POLB (0.41) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944916 0.88 ALDH1A1 (0.40) ALDH1A1POLBNPC1RAB9ATAS1R3
SCHEMBL9944966 0.88 ALDH1A1 (0.40) ALDH1A1POLBNPC1RAB9ATAS1R3

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 ALDH1A1 126/4885POLB 2315/4885NPC1 1695/4885

“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.