Sugi Predict

Sugi Predict / Compounds / SCHEMBL782596

SCHEMBL782596

SCHEMBL782596

CCC(CC)COS(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA2 P00918 6/20 0.44
▸ CA12 O43570 5/20 0.44
▸ CA1 P00915 5/20 0.44
▸ CA9 Q16790 5/20 0.44
▸ CA14 Q9ULX7 5/20 0.44
▸ CA3 P07451 3/20 0.44
▸ CA4 P22748 3/20 0.44
▸ CA6 P23280 3/20 0.44
▸ CA5A P35218 3/20 0.44
▸ CA7 P43166 3/20 0.44
▸ CA13 Q8N1Q1 3/20 0.44
▸ CA5B Q9Y2D0 3/20 0.44
▸ CYP19A1 P11511 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.41
▸ HSP90AA1 P07900 1/20 0.41
▸ MMP2 P08253 2/20 0.40
▸ MAPT P10636 1/20 0.40
▸ MMP1 P03956 1/20 0.40
▸ MMP9 P14780 1/20 0.40
▸ MMP8 P22894 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
SCHEMBL15065995 0.84 CYP19A1 (0.45) CA2CA12CA1CA9CA14
SCHEMBL15065879 0.82 CYP19A1 (0.44) CA2CA12CA1CA9CA14
SCHEMBL4456811 0.82 CA1 (0.50) CA2CA12CA1CA9CA14
SCHEMBL10316917 0.80 ACHE (0.51) CA9CYP19A1ALDH1A1HSP90AA1MAPT
SCHEMBL780731 0.80 GAA (0.42) CA2CA12CA1CA9CA3
SCHEMBL27935675 0.79 CA1 (0.47) CA2CA12CA1CA9CA14
SCHEMBL780261 0.78 PSIP1 (0.45) ALDH1A1HSP90AA1MAPTPOLBPARL
SCHEMBL30865768 0.78 CA1 (0.53) CA2CA12CA1CA9CA14
SCHEMBL19201046 0.78 CYP19A1 (0.50) CA2CA12CA1CA9CA14
SCHEMBL10486332 0.77 GAA (0.42) CA2CA12CA1CA9CA3

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
EP-2297081-B1 1-(2-ETHYL-BUTYL)-CYCLOHEXANECARBOXYLIC ACID ESTER AS AN INTERMEDIATE IN THE PREPARATION OF PHARMACEUTICALLY ACTIVE AMIDES HOFFMANN LA ROCHE (CH) 2017-03-08 — — EP disclosed
EP-2274278-B1 NEW PROCESS FOR THE PREPARATIION OF CYCLOHEXANECARBOXYLIC ACID DERICATIVES HOFFMANN LA ROCHE (CH) 2016-08-17 — — EP disclosed
US-20160200672-A1 NEW PROCESS HOFFMANN-LA ROCHE INC. 2016-07-14 — — US disclosed
CN-101981001-B Prepare the new method of naphthenic acid derivant 弗·哈夫曼-拉罗切有限公司 2016-06-08 — — CN disclosed
US-20150361034-A1 NEW PROCESS HOFFMANN-LA ROCHE INC. 2015-12-17 — — US disclosed
EP-2616433-B1 PROCESS FOR PREPARING A CYCLOHEXANECARBONITRILE DERIVATIVE HOFFMANN LA ROCHE (CH) 2015-12-09 — — EP disclosed
US-20140336403-A1 PROCESS F. HOFFMANN-LA ROCHE AG (CH) 2014-11-13 — — US disclosed
CN-101952236-B New process for the preparation of cyclohexanecarboxylic acid derivatives via the corresponding cyclohexanecarboxamide derivative HOFFMANN LA ROCHE 2014-07-02 — — CN disclosed
CN-102066311-B 1-(2-ethyl-butyl) -cyclohexanecarboxylic acid ester as an intermediate in the preparation of pharmaceutically active amides HOFFMANN LA ROCHE 2014-07-02 — — CN disclosed
EP-2274264-B1 NEW PROCESS FOR THE PREPARATION OF CYCLOHEXANECARBOXYLIC ACID DERIVATIVES VIA THE CORRESPONDING CYCLOHEXANECARBOXAMIDE DERIVATIVE HOFFMANN LA ROCHE (CH) 2014-02-12 — — EP disclosed
CN-101573319-A Process for preparing 1- (2-ethyl-butyl) -cyclohexanecarboxylic acid HOFFMANN LA ROCHE (CH) 2009-11-04 — — CN disclosed
US-20090253927-A1 PROCESS FOR CYCLOHEXANECARBOXYLIC ACID DERIVATIVES HOFFMANN-LA ROCHE, INC. 2009-10-08 — — US disclosed
WO-2009121789-A1 NEW PROCESS FOR THE PREPARATION OF CYCLOHEXANECARBOXYLIC ACID DERIVATIVES VIA THE CORRESPONDING CYCLOHEXANECARBOXAMIDE DERIVATIVE F. HOFFMANN-LA ROCHE AG (CH) 2009-10-08 — — WO disclosed
US-20090253928-A1 PREPARATION FOR A CYCLOHEXANECARBOXYLIC ACID DERIVATIVE AND INTERMEDIATES HOFFMANN-LA ROCHE, INC. 2009-10-08 — — US disclosed
WO-2009121788-A1 NEW PROCESS FOR THE PREPARATIION OF CYCLOHEXANECARBOXYLIC ACID DERICATIVES F. HOFFMANN-LA ROCHE AG (CH) 2009-10-08 — — WO disclosed
US-20090240080-A1 PROCESS FOR THE PREPARATION OF CETP(1) HOFFMANN URSULA 2009-09-24 — — US disclosed
EP-2094636-A1 PROCESS FOR PREPARING 1-(2-ETHYL-BUTYL)-CYCLOHEXANECARBOXYLIC ACID F. Hoffmann-Roche AG (CH) 2009-09-02 — — EP disclosed
US-20080154059-A1 PROCESS FOR THE PREPARATION OF CETP(1) HOFFMANN-LA ROCHE INC. 2008-06-26 — — US disclosed
WO-2008074677-A1 PROCESS FOR PREPARING 1- (2-ETHYL-BUTYL) -CYCLOHEXANECARBOXYLIC ACID F. HOFFMANN-LA ROCHE AG (CH) 2008-06-26 — — WO disclosed
EP-1935867-A1 Process for preparing 1-(2-ethyl-butyl)-cyclohexanecarboxylic acid F. HOFFMANN-LA ROCHE AG (CH) 2008-06-25 — — EP 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 (7 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-20160200672-A1 NEW PROCESS CYP4A11, UGT1A1, CYP11B1 CA2 4156/4885CA12 2005/4885CA1 3207/4885
US-20080154059-A1 PROCESS FOR THE PREPARATION OF CETP(1) CETP, CES1, CPA1 CA2 1923/4885CA12 2510/4885CA1 2573/4885
US-20150361034-A1 NEW PROCESS CYP4A11, UGT1A1, CYP11B1 CA2 4156/4885CA12 2005/4885CA1 3207/4885
US-20090240080-A1 PROCESS FOR THE PREPARATION OF CETP(1) CETP, CES1, CPA1 CA2 1923/4885CA12 2510/4885CA1 2573/4885
US-20090253927-A1 PROCESS FOR CYCLOHEXANECARBOXYLIC ACID DERIVATIVES CYP2C9, CYP51A1, CYP2B6 CA2 590/4885CA12 755/4885CA1 404/4885
US-20090253928-A1 PREPARATION FOR A CYCLOHEXANECARBOXYLIC ACID DERIVATIVE AND INTERMEDIATES CYP2A13, CYP1A1, CYP2C19 CA2 934/4885CA12 696/4885CA1 431/4885
US-20140336403-A1 PROCESS UGT1A1, CYP3A7, CYP2F1 CA2 3834/4885CA12 1386/4885CA1 2253/4885

“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.