SCHEMBL972001

SCHEMBL972001

CS(=O)(=O)O.NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1

nearest known ligand 0.62

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
F10 P00742 1/20 0.62
PRSS1 P07477 4/20 0.56
PRSS2 P07478 4/20 0.56
PRSS3 P35030 4/20 0.56
TPSAB1 Q15661 9/20 0.48

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
SCHEMBL301845 0.95 F10 (0.67) F10PRSS1PRSS2PRSS3TPSAB1
Trifluoroacetic Acid SCHEMBL6804030 0.90 F10 (0.76) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL6807311 0.87 F10 (0.49) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL4408248 0.82 F10 (0.71) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL302010 0.82 F10 (0.51) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL15788530 0.81 F10 (0.51) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL6808390 0.81 F10 (0.55) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL18652788 0.81 F10 (0.49) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL15788529 0.80 F10 (0.50) F10PRSS1PRSS2PRSS3TPSAB1
SCHEMBL18652704 0.80 F10 (0.48) F10PRSS1PRSS2PRSS3TPSAB1

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
US-20130225825-A1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2013-08-29 US disclosed
US-20110015400-A1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2011-01-20 US disclosed
EP-1723140-B1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS AVENTIS PHARMA INC (US) 2009-11-04 EP disclosed
US-20070197597-A1 Process for the preparation of tryptase inhibitors SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-08-23 US disclosed
EP-1723140-A1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS Aventis Pharmaceuticals Inc. (US) 2006-11-22 EP disclosed
WO-2005095385-A1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS AVENTIS PHARMACEUTICALS INC. (US) 2005-10-13 WO disclosed
EP-1571150-A1 Process for the preparation of tryptase inhibitors Aventis Pharma Deutschland GmbH (DE) 2005-09-07 EP disclosed
US-20040192734-A1 4-(3-aminomethylphenyl)piperidin-1-yl]-[5-(2-fluorophenylethynyl)furan-2-yl]-methanone as an inhibitor of mast cell tryptase AVENTIS PHARMACEUTICALS INC. (US) 2004-09-30 US disclosed
WO-2004060884-A1 [4-(3-AMINOMETHYLPHENYL) PIPERIDIN-1-YL]- [5-(2-FLUOROPHENYLETHYNYL)FURAN-2-YL]-METHANONE AS AN INHIBITOR OF MAST CELL TRYPTASE AVENTIS PHARMACEUTICALS INC. (US) 2004-07-22 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 (4 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-20130225825-A1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS CMA1, TPSAB1, TPSB2 F10 224/4885PRSS1 20/4885PRSS2 28/4885
US-20110015400-A1 PROCESS FOR THE PREPARATION OF TRYPTASE INHIBITORS CMA1, TPSAB1, TPSB2 F10 224/4885PRSS1 20/4885PRSS2 28/4885
US-20040192734-A1 4-(3-aminomethylphenyl)piperidin-1-yl]-[5-(2-fluorophenylethynyl)furan-2-yl]-methanone as an inhibitor of mast cell tryptase CMA1, TPSB2, TPSAB1 F10 488/4885PRSS1 30/4885PRSS2 90/4885
US-20070197597-A1 Process for the preparation of tryptase inhibitors CMA1, TPSAB1, TPSB2 F10 224/4885PRSS1 20/4885PRSS2 28/4885

“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.