SCHEMBL9944797

SCHEMBL9944797

CNc1c([N+](=O)[O-])cc(C(=O)N[C@H]2CC[C@H](C)CC2)c(N2CC[C@@H](F)C2)c1F

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.39
MAPT P10636 3/20 0.38
MAPK1 P28482 2/20 0.38
POLB P06746 1/20 0.38
TAS1R3 Q7RTX0 1/20 0.38
TAS1R1 Q7RTX1 1/20 0.38
TAS1R2 Q8TE23 1/20 0.38
NPC1 O15118 2/20 0.37
RAB9A P51151 2/20 0.37
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
GPR174 Q9BXC1 2/20 0.37
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
CTDSP1 Q9GZU7 1/20 0.35
CTPS1 P17812 1/20 0.35
CNR1 P21554 1/20 0.35
CNR2 P34972 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
SCHEMBL9899446 0.90 PTGES (0.39) ALDH1A1MAPTPOLBCYP2C9CYP2C19
SCHEMBL9899449 0.90 PTGES (0.39) ALDH1A1MAPTPOLBCYP2C9CYP2C19
SCHEMBL9944795 0.85 TAS1R3 (0.40) TAS1R3TAS1R1TAS1R2NPC1RAB9A
SCHEMBL9944796 0.83 ALDH1A1 (0.47) ALDH1A1POLBTAS1R3TAS1R1TAS1R2
SCHEMBL9944945 0.81 POLB (0.41) ALDH1A1MAPTMAPK1POLBTAS1R3
SCHEMBL9944836 0.81 POLB (0.41) ALDH1A1MAPTMAPK1POLBTAS1R3
SCHEMBL14211294 0.80 ALDH1A1 (0.39) ALDH1A1MAPTMAPK1POLBTAS1R3
SCHEMBL9944792 0.78 TAS1R3 (0.42) ALDH1A1POLBTAS1R3TAS1R1TAS1R2
SCHEMBL9944914 0.77 ALDH1A1 (0.42) ALDH1A1MAPTMAPK1POLBTAS1R3
SCHEMBL9944825 0.77 POLB (0.44) ALDH1A1MAPTMAPK1POLBNPC1

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 126/4885MAPT 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.