SCHEMBL9945006

SCHEMBL9945006

CC1(Nc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])CC1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 8/20 0.39
CDC25B P30305 1/20 0.39
MAPT P10636 1/20 0.39
AKR1C2 P52895 4/20 0.37
AKR1C1 Q04828 1/20 0.37
AKR1C3 P42330 3/20 0.37
ESPL1 Q14674 1/20 0.37
AKR1B1 P15121 1/20 0.36
RXRA P19793 1/20 0.36
CTSV O60911 1/20 0.36
CTSL P07711 1/20 0.36
TSHR P16473 1/20 0.35

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
SCHEMBL9945007 0.82 NPC1 (0.40) HCAR3MAPT
SCHEMBL670410 0.80 HCAR3 (0.55) HCAR3CDC25BMAPTAKR1C2AKR1C1
SCHEMBL21808102 0.80 HCAR3 (0.58) HCAR3CDC25BMAPTAKR1C2AKR1C1
SCHEMBL1965597 0.78 NPSR1 (0.49) HCAR3CDC25BMAPTAKR1C2AKR1C1
SCHEMBL28644617 0.74 HCAR3 (0.41) HCAR3CDC25BMAPTAKR1B1
SCHEMBL28644615 0.74 HCAR3 (0.41) HCAR3CDC25BMAPTAKR1B1
SCHEMBL29061680 0.74 HCAR3 (0.58) HCAR3CDC25BMAPTAKR1C2AKR1C1
SCHEMBL670578 0.73 DTYMK (0.46) MAPTAKR1C2AKR1C1ESPL1TSHR
SCHEMBL9945039 0.73 HCAR3 (0.39) HCAR3CDC25BMAPTAKR1C2AKR1C1
SCHEMBL2443339 0.72 TSHR (0.51) MAPTAKR1C2AKR1C1TSHR

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 HCAR3 228/4885CDC25B 1778/4885MAPT 4336/4885

“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.