SCHEMBL8032116

SCHEMBL8032116

COC(=O)CC(=O)N/C(=N\c1cccc(C(F)(F)F)c1F)SC

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.34
▸ EPHX2 P34913 3/20 0.33
▸ NOS3 P29474 2/20 0.33
▸ NOS1 P29475 2/20 0.33
▸ NOS2 P35228 2/20 0.33
▸ P2RX7 Q99572 5/20 0.32
▸ SMN1; SMN2 Q16637 2/20 0.32
▸ CNR1 P21554 1/20 0.32
▸ CNR2 P34972 1/20 0.32
▸ HDAC8 Q9BY41 1/20 0.31
▸ MEN1 O00255 1/20 0.31
▸ NPC1 O15118 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ RAB9A P51151 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ GAA P10253 1/20 0.31
▸ TAS1R3 Q7RTX0 1/20 0.31
▸ TAS1R1 Q7RTX1 1/20 0.31
▸ TAS1R2 Q8TE23 1/20 0.31
▸ CA12 O43570 1/20 0.31

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
SCHEMBL13062478 0.84 ALDH1A1 (0.31) SMN1; SMN2MEN1NPC1ALDH1A1RAB9A
SCHEMBL3777883 0.73 EPHX2 (0.45) EPHX2SMN1; SMN2MEN1NPC1ALDH1A1
SCHEMBL3410830 0.71 ALDH1A1 (0.56) EPHX2SMN1; SMN2ALDH1A1GAA
SCHEMBL31645683 0.67 P2RX7 (0.47) CTSSEPHX2P2RX7
SCHEMBL31554540 0.64 TAS2R14 (0.50) SMN1; SMN2MEN1ALDH1A1KMT2AGAA
SCHEMBL3777881 0.62 EPHX2 (0.39) CTSSEPHX2SMN1; SMN2MEN1NPC1
SCHEMBL24037034 0.62 IDO1 (0.43) CTSSEPHX2P2RX7SMN1; SMN2CNR2
SCHEMBL5239843 0.62 CTSS (0.51) CTSSHDAC8ALDH1A1GAATAS1R3
SCHEMBL14256868 0.61 MPL (0.37) CTSSEPHX2NOS3NOS1NOS2
SCHEMBL8914214 0.61 SMN1; SMN2 (0.51) P2RX7SMN1; SMN2MEN1KMT2AGAA

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-8778974-B2 Trisubstituted 1,2,4 triazoles JANSSEN PHARMACEUTICA NV (BE) 2014-07-15 — — US disclosed
US-8778974-B2 Trisubstituted 1,2,4 triazoles JANSSEN PHARMACEUTICA NV (BE) 2014-07-15 — — US disclosed
EP-2257535-B1 TRISUBSTITUTED 1,2,4-TRIAZOLES AS NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2013-11-06 — — EP disclosed
US-20100324053-A1 TRISUBSTITUTED 1,2,4 TRIAZOLES JANSSEN PHARMACEUTICA NV (BE) 2010-12-23 — — US disclosed
WO-2009115547-A1 TRISUBSTITUTED 1, 2, 4 -TRIAZOIIES AS NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2009-09-24 — — 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-20100324053-A1 TRISUBSTITUTED 1,2,4 TRIAZOLES CHRNA1, CHRNA5, CHRNE CTSS 3624/4885EPHX2 3348/4885NOS3 1345/4885

“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.

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