SCHEMBL791254

SCHEMBL791254

C[C@@H]1CCCC[C@H]1Nc1ccc(C#N)cc1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 1/20 0.45
▸ EPHX1 P07099 1/20 0.43
▸ CTSS P25774 1/20 0.42
▸ CTSK P43235 1/20 0.42
▸ MAOA P21397 1/20 0.40
▸ MAOB P27338 1/20 0.40
▸ ALDH1A1 P00352 4/20 0.39
▸ GRIA4 P48058 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ TAS1R3 Q7RTX0 2/20 0.38
▸ TAS1R1 Q7RTX1 2/20 0.38
▸ CCR6 P51684 1/20 0.37
▸ PAX8 Q06710 1/20 0.36
▸ TAS1R2 Q8TE23 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ CYP2A6 P11509 1/20 0.35
▸ CA1 P00915 1/20 0.35
▸ CA2 P00918 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
SCHEMBL6153352 0.80 TRPA1 (0.45) TRPA1EPHX1CTSSCTSKMAOA
SCHEMBL6153349 0.80 TRPA1 (0.45) TRPA1EPHX1CTSSCTSKMAOA
SCHEMBL17079605 0.78 EPHX1 (0.67) EPHX1ALDH1A1NPC1RAB9ATAS1R3
SCHEMBL7634555 0.77 ALDH1A1 (0.51) ALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL3475103 0.77 CTSK (0.57) TRPA1EPHX1CTSSCTSKMAOA
SCHEMBL18925308 0.76 ABCG2 (0.37) TRPA1MAOAMAOBALDH1A1TAS1R3
SCHEMBL18925351 0.76 ABCG2 (0.37) TRPA1MAOAMAOBALDH1A1TAS1R3
SCHEMBL23848517 0.75 ALDH1A1 (0.50) EPHX1ALDH1A1RAB9ATAS1R3TAS1R1
SCHEMBL3477124 0.75 CTSK (0.60) TRPA1EPHX1CTSSCTSKMAOA
SCHEMBL14328365 0.74 ALDH1A1 (0.43) TRPA1ALDH1A1TAS1R3TAS1R1TAS1R2

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-20120070409-A1 TETRACYCLIC FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-03-22 — — US disclosed
US-20120070409-A1 TETRACYCLIC FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-03-22 — — US disclosed
US-7977331-B1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2011-07-12 — — US disclosed
US-7659263-B2 Thienopyrrole compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2010-02-09 — — US disclosed
US-20070049593-A1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2007-03-01 — — 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 (2 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-20070049593-A1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor POLI, TERT, ZC3HAV1 TRPA1 3352/4885EPHX1 3653/4885CTSS 1068/4885
US-20120070409-A1 TETRACYCLIC FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR POLI, TERT, ZC3HAV1 TRPA1 3352/4885EPHX1 3653/4885CTSS 1068/4885

“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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