SCHEMBL3102969

SCHEMBL3102969

CCOC(=O)C=C(C)c1ccc(C(F)(F)F)nc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNQ3 O43525 1/20 0.40
KCNQ2 O43526 1/20 0.40
KCNQ4 P56696 1/20 0.40
KCNQ5 Q9NR82 1/20 0.40
F2 P00734 1/20 0.39
PLG P00747 1/20 0.39
PRSS1 P07477 1/20 0.39
NR4A1 P22736 1/20 0.38
NR4A2 P43354 1/20 0.38
NR4A3 Q92570 1/20 0.38
MRGPRX4 Q96LA9 1/20 0.37
POLB P06746 2/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
GAA P10253 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
MLYCD O95822 1/20 0.36
MAPT P10636 1/20 0.35
KDM4E B2RXH2 3/20 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
SCHEMBL3102966 1.00 KCNQ3 (0.40) KCNQ3KCNQ2KCNQ4KCNQ5F2
SCHEMBL3095998 0.80 NR4A1 (0.59) NR4A1NR4A2NR4A3MRGPRX4L3MBTL1
SCHEMBL838555 0.80 CA12 (0.49) KCNQ3KCNQ2KCNQ4KCNQ5NPC1
SCHEMBL3096002 0.80 NR4A1 (0.59) NR4A1NR4A2NR4A3MRGPRX4L3MBTL1
SCHEMBL6381406 0.79 NR4A1 (0.62) F2PLGPRSS1NR4A1NR4A2
SCHEMBL6383098 0.79 NR4A1 (0.62) F2PLGPRSS1NR4A1NR4A2
SCHEMBL6381399 0.79 NR4A1 (0.62) F2PLGPRSS1NR4A1NR4A2
SCHEMBL13096313 0.79 NR4A1 (0.38) KCNQ3KCNQ2KCNQ4KCNQ5NR4A1
SCHEMBL25414444 0.79 KCNQ3 (0.37) KCNQ3KCNQ2KCNQ4KCNQ5POLB
SCHEMBL26313841 0.79 KCNQ3 (0.37) KCNQ3KCNQ2KCNQ4KCNQ5POLB

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8318768-B2 Bronchodilating alpha, beta-unsaturated isoquinoline amides RESPIRATORIUS AB (SE) 2012-11-27 US disclosed
EP-2181095-B1 NOVEL BRONCHODILATING ALPHA, BETA-UNSATURATED ISOQUINOLINE AMIDES RESPIRATORIUS AB (SE) 2012-08-22 EP disclosed
US-20100256101-A1 NOVEL BRONCHODILATING ALPHA, BETA-UNSATURATED ISOQUINOLINE AMIDES ARCEDE PHARMA AB (SE) 2010-10-07 US disclosed
EP-2181095-A1 NOVEL BRONCHODILATING ALPHA, BETA-UNSATURATED ISOQUINOLINE AMIDES Respiratorius AB (SE) 2010-05-05 EP disclosed
WO-2009007420-A1 NOVEL BRONCHODILATING ALPHA, BETA-UNSATURATED ISOQUINOLINE AMIDES RESPIRATORIUS AB (SE) 2009-01-15 WO 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-20100256101-A1 NOVEL BRONCHODILATING ALPHA, BETA-UNSATURATED ISOQUINOLINE AMIDES PTGIS, ADRB2, ADRB1 KCNQ3 407/4885KCNQ2 320/4885KCNQ4 421/4885

“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.