SCHEMBL3239107

SCHEMBL3239107

O=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCc1ccccc1C(F)(F)F

nearest known ligand 0.49

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HHAT Q5VTY9 3/20 0.49
CYP2D6 P10635 1/20 0.48
TRPM8 Q7Z2W7 10/20 0.46
HDAC8 Q9BY41 4/20 0.45
HDAC3 O15379 3/20 0.45
HDAC1 Q13547 3/20 0.45
NCOR2 Q9Y618 3/20 0.45
HDAC2 Q92769 2/20 0.45

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
SCHEMBL30795891 1.00 HHAT (0.49) HHATCYP2D6TRPM8HDAC8HDAC3
SCHEMBL3241822 0.89 KDM4E (0.44) HHATCYP2D6TRPM8HDAC8HDAC3
SCHEMBL30795496 0.89 KDM4E (0.44) HHATCYP2D6TRPM8HDAC8HDAC3
SCHEMBL30795087 0.87 HHAT (0.52) HHATCYP2D6TRPM8HDAC8HDAC3
SCHEMBL3235009 0.87 HHAT (0.52) HHATCYP2D6TRPM8HDAC8HDAC3
SCHEMBL2309600 0.86 HHAT (0.52) HHAT
SCHEMBL3240044 0.85 HHAT (0.52) HHATCYP2D6HDAC8HDAC3HDAC1
SCHEMBL30796669 0.85 HHAT (0.52) HHATCYP2D6HDAC8HDAC3HDAC1
SCHEMBL3235270 0.85 TRPM8 (0.56) HHATCYP2D6TRPM8HDAC8HDAC3
SCHEMBL30795002 0.85 TRPM8 (0.56) HHATCYP2D6TRPM8HDAC8HDAC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8367700-B2 Substituted 4-(1.2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyric acid amide as KCNQ2/3 modulators GRUENENTHAL GMBH (DE) 2013-02-05 US claimed
US-20100152234-A1 Substituted 4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyric acid amide as KCNQ2/3 modulators GRUNENTHAL GMBH (DE) 2010-06-17 US claimed
WO-2024054807-A1 COMBINATION THERAPIES INCLUDING METAL CHANNEL ACTIVATORS AND TDP-43 MODULATORS BIOHAVEN THERAPEUTICS LTD. (VG) 2024-03-14 WO disclosed
WO-2024050389-A1 COMBINATION THERAPIES INCLUDING METAL CHANNEL ACTIVATORS AND NMDA RECEPTOR ANTAGONISTS BIOHAVEN THERAPEUTICS LTD. (VG) 2024-03-07 WO disclosed
US-8367700-B2 Substituted 4-(1.2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyric acid amide as KCNQ2/3 modulators GRUENENTHAL GMBH (DE) 2013-02-05 US disclosed
US-20100152234-A1 Substituted 4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyric acid amide as KCNQ2/3 modulators GRUNENTHAL GMBH (DE) 2010-06-17 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-20100152234-A1 Substituted 4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyric acid amide as KCNQ2/3 modulators KCNAB1, KCNQ2, KCNQ1 HHAT 2690/4885CYP2D6 611/4885TRPM8 159/4885

“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.