SCHEMBL2225099

SCHEMBL2225099

CCCOc1sc(C(=O)O)c(C)c1Br

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.44
CYP2D6 P10635 2/20 0.44
KCNH2 Q12809 1/20 0.44
GPR35 Q9HC97 9/20 0.44
PTPN1 P18031 4/20 0.37
MAPT P10636 1/20 0.33
KMT2A Q03164 1/20 0.33
PKM P14618 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
RXFP1 Q9HBX9 1/20 0.33
PTPRC P08575 1/20 0.32
PTPN2 P17706 1/20 0.32

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
Succinimide SCHEMBL4972452 0.88 CYP3A4 (0.41) CYP3A4CYP2D6KCNH2GPR35PTPN1
SCHEMBL5228048 0.84 ALDH1A1 (0.44) CYP3A4CYP2D6KCNH2MAPTKMT2A
SCHEMBL5007159 0.78 CYP3A4 (0.39) CYP3A4CYP2D6KCNH2MAPTKMT2A
SCHEMBL4973028 0.76 CYP3A4 (0.42) CYP3A4CYP2D6KCNH2MAPT
SCHEMBL2109577 0.72 CYP3A4 (0.34) CYP3A4CYP2D6KCNH2
Hydrochloric Acid SCHEMBL27660461 0.71 CYP3A4 (0.33) CYP3A4CYP2D6KCNH2
SCHEMBL2727696 0.69 GPR35 (0.66) GPR35PTPN1MAPTKMT2APKM
SCHEMBL4753776 0.69 GPR35 (0.68) GPR35PTPN1PKMNPSR1RXFP1
SCHEMBL4972435 0.67 KMT2A (0.41) GPR35MAPTKMT2APKMNPSR1
SCHEMBL25195925 0.66 GPR35 (0.53) GPR35MAPTKMT2APKMNPSR1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008115912-A1 REGIO-SPECIFIC SYNTHESIS OF 4-BROMO-3-METHYL-5-PROPOXY-THIOPHENE-2-CARBOXYLIC ACID SANOFI-AVENTIS (FR) 2008-09-25 WO claimed
WO-2008109786-A2 REGIO-SELECTIVE ULLMANN SYNTHESIS OF 4-BROMO-3-METHYL-5-PROPOXY-THIOPHENE-2-CARBOXYLIC ACID SANOFI-AVENTIS (FR) 2008-09-12 WO claimed
EP-2483243-B1 SYNTHESIS OF (4-FLUORO-3-PIPERIDIN-4-YL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER AND INTERMEDIATES THEREOF SANOFI AVENTIS US LLC (US) 2015-03-18 EP disclosed
US-8633321-B2 Synthesis of (4-fluoro-3-piperidin-4-yl-benzyl)-carbamic acid tert-butyl ester and intermediates thereof SANOFI-AVENTIS U.S. LLC (US) 2014-01-21 US disclosed
US-8633321-B2 Synthesis of (4-fluoro-3-piperidin-4-yl-benzyl)-carbamic acid tert-butyl ester and intermediates thereof SANOFI-AVENTIS U.S. LLC (US) 2014-01-21 US disclosed
EP-2516428-A1 TROPINONE BENZYLAMINES AS BETA-TRYPTASE INHIBITORS SANOFI (FR) 2012-10-31 EP disclosed
US-20120238600-A1 TROPINONE BENZYLAMINES AS BETA-TRYPTASE INHIBITORS SANOFI (FR) 2012-09-20 US disclosed
US-20120184745-A1 SYNTHESIS OF (4-FLUORO-3-PIPERIDIN-4-YL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER AND INTERMEDIATES THEREOF SANOFI-AVENTIS U.S. LLC (US) 2012-07-19 US disclosed
US-20120184745-A1 SYNTHESIS OF (4-FLUORO-3-PIPERIDIN-4-YL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER AND INTERMEDIATES THEREOF SANOFI-AVENTIS U.S. LLC (US) 2012-07-19 US disclosed
WO-2011087652-A1 TROPINONE BENZYLAMINES AS BETA-TRYPTASE INHIBITORS SANOFI (FR) 2011-07-21 WO disclosed
WO-2011037947-A1 SYNTHESIS OF (4-FLUORO-3-PIPERIDIN-4-YL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER AND INTERMEDIATES THEREOF SANOFI-AVENTIS U.S. LLC (US) 2011-03-31 WO disclosed
WO-2008115912-A1 REGIO-SPECIFIC SYNTHESIS OF 4-BROMO-3-METHYL-5-PROPOXY-THIOPHENE-2-CARBOXYLIC ACID SANOFI-AVENTIS (FR) 2008-09-25 WO disclosed
WO-2008109786-A2 REGIO-SELECTIVE ULLMANN SYNTHESIS OF 4-BROMO-3-METHYL-5-PROPOXY-THIOPHENE-2-CARBOXYLIC ACID SANOFI-AVENTIS (FR) 2008-09-12 WO disclosed
WO-2008109786-A2 REGIO-SELECTIVE ULLMANN SYNTHESIS OF 4-BROMO-3-METHYL-5-PROPOXY-THIOPHENE-2-CARBOXYLIC ACID SANOFI-AVENTIS (FR) 2008-09-12 WO disclosed
US-20070142435-A1 [4-(5-Aminomethyl-2-fluoro-phenyl)-piperidin-1-yl]-(4-bromo-3-methyl-5-propoxy-thiophen-2-yl)-methanone hydrochloride as an inhibitor of mast cell tryptase AVENTIS PHARMACEUTICALS INC. (US) 2007-06-21 US disclosed
US-20070142435-A1 [4-(5-Aminomethyl-2-fluoro-phenyl)-piperidin-1-yl]-(4-bromo-3-methyl-5-propoxy-thiophen-2-yl)-methanone hydrochloride as an inhibitor of mast cell tryptase AVENTIS PHARMACEUTICALS INC. (US) 2007-06-21 US disclosed
US-20070142435-A1 [4-(5-Aminomethyl-2-fluoro-phenyl)-piperidin-1-yl]-(4-bromo-3-methyl-5-propoxy-thiophen-2-yl)-methanone hydrochloride as an inhibitor of mast cell tryptase AVENTIS PHARMACEUTICALS INC. (US) 2007-06-21 US disclosed
EP-1737848-A1 [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2-YL)-METHANONE HYDROCHLORIDE AS AN INHIBITOR OF MAST CELL TRYPTASE Aventis Pharmaceuticals Inc. (US) 2007-01-03 EP disclosed
WO-2005097780-A1 [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2-YL)-METHANONE HYDROCHLORIDE AS AN INHIBITOR OF MAST CELL TRYPTASE AVENTIS PHARMACEUTICALS INC. (US) 2005-10-20 WO disclosed
WO-2005097780-A1 [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2-YL)-METHANONE HYDROCHLORIDE AS AN INHIBITOR OF MAST CELL TRYPTASE AVENTIS PHARMACEUTICALS INC. (US) 2005-10-20 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-20120238600-A1 TROPINONE BENZYLAMINES AS BETA-TRYPTASE INHIBITORS TPSAB1, TPSB2, TPSD1 CYP3A4 380/4885CYP2D6 248/4885KCNH2 1248/4885
US-20070142435-A1 [4-(5-Aminomethyl-2-fluoro-phenyl)-piperidin-1-yl]-(4-bromo-3-methyl-5-propoxy-thiophen-2-yl)-methanone hydrochloride as an inhibitor of mast cell tryptase CMA1, TPSAB1, TPSB2 CYP3A4 298/4885CYP2D6 59/4885KCNH2 677/4885
US-20120184745-A1 SYNTHESIS OF (4-FLUORO-3-PIPERIDIN-4-YL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER AND INTERMEDIATES THEREOF TBC1D5, TBC1D15, TERT CYP3A4 56/4885CYP2D6 227/4885KCNH2 585/4885

“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.