Sugi Predict

Sugi Predict / Compounds / SCHEMBL27986

SCHEMBL27986

SCHEMBL27986

O=C(O)C(C(=O)O)c1ccc(Br)cc1

nearest known ligand 0.61

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ SRC P12931 1/20 0.61
▸ CYP1A2 P05177 1/20 0.54
▸ LDHA P00338 1/20 0.48
▸ CES2 O00748 1/20 0.44
▸ CES1 P23141 1/20 0.44
▸ KMT2A Q03164 3/20 0.43
▸ CNR1 P21554 2/20 0.43
▸ MEN1 O00255 2/20 0.43
▸ SMN1; SMN2 Q16637 1/20 0.43
▸ CYP2C19 P33261 1/20 0.42
▸ ALOX5 P09917 1/20 0.42
▸ CNR2 P34972 1/20 0.42
▸ S1PR3 Q99500 1/20 0.41
▸ CA1 P00915 1/20 0.41
▸ CA2 P00918 1/20 0.41
▸ AKR1C3 P42330 1/20 0.41
▸ FPR2 P25090 1/20 0.41
▸ HTR2A P28223 1/20 0.40

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
SCHEMBL351950 0.89 KMT2A (0.51) SRCCYP1A2LDHACES2CES1
SCHEMBL29142063 0.87 CYP1A2 (0.57) SRCCYP1A2LDHACES2CES1
SCHEMBL271988 0.87 SRC (0.78) SRCCES2CES1KMT2AMEN1
SCHEMBL25376687 0.82 CYP1A2 (0.52) SRCCYP1A2LDHAKMT2ACNR1
SCHEMBL28418741 0.80 CNR2 (0.47) SRCCYP1A2KMT2ACNR1MEN1
SCHEMBL29389002 0.80 ALOX5 (0.52) CYP1A2CES2CES1KMT2ACNR1
SCHEMBL20930835 0.80 CYP2D6 (0.61) CYP1A2LDHACES2CES1KMT2A
SCHEMBL29450370 0.80 KMT2A (0.52) CYP1A2LDHACES2CES1KMT2A
SCHEMBL9986143 0.79 SRC (0.67) SRCCYP1A2CYP2C19
SCHEMBL999787 0.79 MMP8 (0.55) SRCCYP1A2LDHACES2CES1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10669264-B2 Process for the preparation of macitentan LAURUS LABS LIMITED (IN) 2020-06-02 — — US disclosed
US-10336717-B2 Inhibitors of beta-secretase VITAE PHARMACEUTICALS, LLC (US) 2019-07-02 — — US disclosed
US-20180370954-A1 AN IMPROVED PROCESS FOR THE PREPARATION OF MACITENTAN Laurus Labs Ltd. (IN) 2018-12-27 — — US disclosed
CN-108997223-A 5-(4- bromophenyl) -4,6- dichloro pyrimidine preparation method 浙江先锋科技股份有限公司 2018-12-14 — — CN disclosed
WO-2017093903-A1 AN IMPROVED PROCESS FOR THE PREPARATION OF MACITENTAN LAURUS LABS PRIVATE LIMITED (IN) 2017-06-08 — — WO disclosed
US-20160318866-A1 SUBSTITUTED BIPIPERIDINYL DERIVATIVES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-11-03 — — US disclosed
US-20160272600-A1 INHIBITORS OF BETA-SECRETASE VITAE PHARMACEUTICALS, LLC 2016-09-22 — — US disclosed
EP-2406240-B1 INHIBITORS OF BETA-SECRETASE VITAE PHARMACEUTICALS INC (US) 2015-12-23 — — EP disclosed
US-9212153-B2 Inhibitors of beta-secretase VITAE PHARMACEUTICALS, INC. (US) 2015-12-15 — — US disclosed
CN-102348698-B Inhibitors of beta-secretase VITAE PHARMACEUTICALS INC 2015-06-03 — — CN disclosed
US-20050009892-A1 Heterocyclic compounds NIPPON SHINYAKU CO., LTD. (JP) 2005-01-13 — — US disclosed
US-20050009785-A1 Heterocyclic compounds KUWABARA KENJI (JP) 2005-01-13 — — US disclosed
US-20040162325-A1 Heterocyclic compounds KUWABARA KENJI (JP) 2004-08-19 — — US disclosed
US-20030166697-A1 Heterocyclic compounds NIPPON SHINYAKU CO., LTD. (JP) 2003-09-04 — — US disclosed
EP-1295875-A1 HETEROCYCLIC COMPOUNDS Nippon Shinyaku Co., Ltd. (JP) 2003-03-26 — — EP disclosed
EP-1163262-A1 PHENYLALANINE DERIVATIVES THE GOVERNMENT OF THE UNITED STATES OF AMERICA as represented by THE SECRETARY of the DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2001-12-19 — — EP disclosed
WO-2000056760-A1 PHENYLALANINE DERIVATIVES THE UNITED STATES OF AMERICA, REPRESENTED BY SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2000-09-28 — — WO disclosed
US-5591769-A PYRROLIDINE DERIVATIVES; ANTICOAGULANTS KARL THOMAE GMBH (DE) 1997-01-07 — — US disclosed
US-5541343-A ANTIAGGLOMERANTS FOR CELLS OR ANTICOAGULANTS KARL THOMAE GMBH (DE) 1996-07-30 — — US disclosed
US-4715984-A DIELECTRICS FOR ELECTROOPTICAL DISPLAY MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1987-12-29 — — 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 (9 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-20050009785-A1 Heterocyclic compounds LIPC, GPR119, APOB SRC 643/4885CYP1A2 646/4885LDHA 836/4885
US-20050009892-A1 Heterocyclic compounds GPR119, LIPC, LIPE SRC 670/4885CYP1A2 629/4885LDHA 763/4885
US-20160318866-A1 SUBSTITUTED BIPIPERIDINYL DERIVATIVES TNNI3, TNNC1, FABP3 SRC 3893/4885CYP1A2 4176/4885LDHA 4132/4885
US-10336717-B2 Inhibitors of beta-secretase BACE1, BACE2, PSEN1 SRC 2113/4885CYP1A2 3043/4885LDHA 4091/4885
US-20040162325-A1 Heterocyclic compounds LIPE, GPR119, LIPC SRC 761/4885CYP1A2 697/4885LDHA 846/4885
US-20160272600-A1 INHIBITORS OF BETA-SECRETASE BACE1, BACE2, PSEN1 SRC 2113/4885CYP1A2 3043/4885LDHA 4091/4885
US-10669264-B2 Process for the preparation of macitentan MACO1, MLEC, MPST SRC 3466/4885CYP1A2 851/4885LDHA 2495/4885
US-20030166697-A1 Heterocyclic compounds LIPE, GPR119, LIPC SRC 761/4885CYP1A2 697/4885LDHA 846/4885
US-20180370954-A1 AN IMPROVED PROCESS FOR THE PREPARATION OF MACITENTAN MACO1, MLEC, MPST SRC 3879/4885CYP1A2 762/4885LDHA 3047/4885

“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.