SCHEMBL4657248

SCHEMBL4657248

CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br

nearest known ligand 0.77

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.77
CYP2D6 P10635 2/20 0.77
KCNH2 Q12809 4/20 0.73
TPSAB1 Q15661 6/20 0.46
CYP2C9 P11712 2/20 0.43
CYP2C19 P33261 2/20 0.43
TRPC6 Q9Y210 4/20 0.36
TRPA1 O75762 1/20 0.35
MAPT P10636 2/20 0.34
TP53 P04637 1/20 0.33
ACACB O00763 1/20 0.33
FAAH O00519 1/20 0.33
MGLL Q99685 1/20 0.33

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
Hydrochloric Acid SCHEMBL4722167 0.99 CYP3A4 (0.75) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL10358989 0.93 CYP3A4 (0.66) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL18652766 0.88 CYP3A4 (0.60) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL18652767 0.87 CYP3A4 (0.61) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL12446414 0.87 CYP3A4 (1.00) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL4975268 0.86 CYP3A4 (0.59) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
Hydrochloric Acid SCHEMBL2222439 0.86 CYP3A4 (0.98) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL5226449 0.85 CYP3A4 (0.57) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
SCHEMBL12516679 0.84 CYP3A4 (0.72) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9
Hydrochloric Acid SCHEMBL2271590 0.81 CYP3A4 (0.79) CYP3A4CYP2D6KCNH2TPSAB1CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008121666-A1 USE OF 4-BROMO-3-METHYL-5-PROPOXYTHIOPHENE-2-CARBOXYLIC ACID 2,5-DIOXO-PYRROLIDIN-1-YL ESTER FOR PREPARING THE TRYPTASE INHIBITOR [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2-YL)-METHANONE SANOFI-AVENTIS (FR) 2008-10-09 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
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-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
EP-2001839-A1 IMPROVEMENTS IN THE PREPARATION OF INTERMEDIATES LEADING TO [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2YL)-METHANONE HYDROCHLORIDE Sanofi-Aventis (FR) 2008-12-17 EP disclosed
EP-2001839-A1 IMPROVEMENTS IN THE PREPARATION OF INTERMEDIATES LEADING TO [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2YL)-METHANONE HYDROCHLORIDE Sanofi-Aventis (FR) 2008-12-17 EP disclosed
WO-2008121666-A1 USE OF 4-BROMO-3-METHYL-5-PROPOXYTHIOPHENE-2-CARBOXYLIC ACID 2,5-DIOXO-PYRROLIDIN-1-YL ESTER FOR PREPARING THE TRYPTASE INHIBITOR [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2-YL)-METHANONE SANOFI-AVENTIS (FR) 2008-10-09 WO disclosed
WO-2008121666-A1 USE OF 4-BROMO-3-METHYL-5-PROPOXYTHIOPHENE-2-CARBOXYLIC ACID 2,5-DIOXO-PYRROLIDIN-1-YL ESTER FOR PREPARING THE TRYPTASE INHIBITOR [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2-YL)-METHANONE SANOFI-AVENTIS (FR) 2008-10-09 WO disclosed
WO-2008121669-A1 4-BROMO-3-METHYL-5-PROPOXYTHIOPHENE-2-CARBOXYLIC ACID 2,5-DIOXO-PYRROLIDIN-1-YL ESTER, ITS REGIO-SPECIFIC SYNTHESIS AND INTERMEDIATE THERETO SANOFI-AVENTIS (FR) 2008-10-09 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-2007118010-A1 IMPROVEMENTS IN THE PREPARATION OF INTERMEDIATES LEADING TO [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2YL)-METHANONE HYDROCHLORIDE SANOFI-AVENTIS (FR) 2007-10-18 WO disclosed
WO-2007118010-A1 IMPROVEMENTS IN THE PREPARATION OF INTERMEDIATES LEADING TO [4-(5-AMINOMETHYL-2-FLUORO-PHENYL)-PIPERIDIN-1-YL]-(4-BROMO-3-METHYL-5-PROPOXY-THIOPHEN-2YL)-METHANONE HYDROCHLORIDE SANOFI-AVENTIS (FR) 2007-10-18 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
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 (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-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.