SCHEMBL178621

SCHEMBL178621

CNC(C)c1ccc(C)cc1C

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 4/20 0.46
▸ SLC6A4 P31645 4/20 0.46
▸ KCNH2 Q12809 3/20 0.46
▸ TRPA1 O75762 1/20 0.42
▸ LMNA P02545 1/20 0.42
▸ CHRM1 P11229 1/20 0.42
▸ SLC6A2 P23975 1/20 0.42
▸ ADRA1A P35348 1/20 0.42
▸ HTR2B P41595 1/20 0.42
▸ CYP2D6 P10635 1/20 0.39
▸ CASR P41180 1/20 0.38
▸ TP53 P04637 1/20 0.38
▸ TDP1 Q9NUW8 1/20 0.38
▸ RAPGEF4 Q8WZA2 2/20 0.36
▸ BRD4 O60885 3/20 0.36
▸ GPR139 Q6DWJ6 1/20 0.36

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
SCHEMBL8285947 1.00 HTR2A (0.46) HTR2ASLC6A4KCNH2TRPA1LMNA
SCHEMBL8285948 1.00 HTR2A (0.46) HTR2ASLC6A4KCNH2TRPA1LMNA
SCHEMBL14533623 0.83 HTR2A (0.47) HTR2ASLC6A4KCNH2TRPA1LMNA
SCHEMBL23134302 0.79 HTR2A (0.44) HTR2ASLC6A4KCNH2TRPA1LMNA
SCHEMBL18612901 0.79 HTR2A (0.56) HTR2ASLC6A4KCNH2LMNAHTR2B
SCHEMBL3034105 0.79 HTR2A (0.39) HTR2ASLC6A4KCNH2LMNACYP2D6
SCHEMBL15107737 0.78 SLC6A2 (0.38) SLC6A4TRPA1LMNACHRM1SLC6A2
SCHEMBL18432763 0.78 KDM4E (0.39) TRPA1LMNACHRM1SLC6A2ADRA1A
SCHEMBL6546836 0.77 CASR (0.50) TRPA1LMNACHRM1SLC6A2ADRA1A
SCHEMBL29757164 0.77 TRPA1 (0.60) TRPA1LMNACHRM1SLC6A2ADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2021055326-A1 AZOLE-FUSED PYRIDAZIN-3(2H)-ONE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2021-03-25 — — WO disclosed
US-8883824-B2 3-(4-aminophenyl)-2-furancarboxylic acid derivative and pharmaceutically acceptable salt thereof SUMITOMO DAINIPPON PHARMA CO., LTD. (JP) 2014-11-11 — — US disclosed
US-20130116169-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-09 — — US disclosed
US-8426359-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-23 — — US disclosed
EP-2431362-A1 3-(4-AMINOPHENYL)-2-FURANCARBOXYLIC ACID DERIVATIVE AND PHARMACEUTICALLY ACCEPTABLE SALT THEREOF Dainippon Sumitomo Pharma Co., Ltd. (JP) 2012-03-21 — — EP disclosed
US-20120059012-A1 3-(4-AMINOPHENYL)-2-FURANCARBOXYLIC ACID DERIVATIVE AND PHARMACEUTICALLY ACCEPTABLE SALT THEREOF DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2012-03-08 — — US disclosed
WO-2010131669-A1 3-(4-AMINOPHENYL)-2-FURANCARBOXYLIC ACID DERIVATIVE AND PHARMACEUTICALLY ACCEPTABLE SALT THEREOF 大日本住友製薬株式会社 (JP) 2010-11-18 — — WO disclosed
US-20070111995-A1 Pyrazolo [3,4-B] pyridine Compounds and Their Use as Phosphodiesterase Inhibitors GLAXO GROUP LIMITED (GB) 2007-05-17 — — US disclosed
WO-2005058892-A1 PYRAZOLO [3,4-B] PYRIDINE COMPOUNDS, AND THEIR USE AS PHOSPHODIESTERASE INHIBITORS GLAXO GROUP LIMITED (GB) 2005-06-30 — — 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 (3 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-20130116169-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE SERPINB1, PRSS1, SPINT2 HTR2A 3213/4885SLC6A4 1616/4885KCNH2 4716/4885
US-20070111995-A1 Pyrazolo [3,4-B] pyridine Compounds and Their Use as Phosphodiesterase Inhibitors PDE4B, PDE3B, PDE4A HTR2A 2362/4885SLC6A4 772/4885KCNH2 506/4885
US-20120059012-A1 3-(4-AMINOPHENYL)-2-FURANCARBOXYLIC ACID DERIVATIVE AND PHARMACEUTICALLY ACCEPTABLE SALT THEREOF ACSL3, SLCO4C1, SLC38A7 HTR2A 2926/4885SLC6A4 286/4885KCNH2 1115/4885

“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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