SCHEMBL743734

SCHEMBL743734

COC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1

nearest known ligand 0.64

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA1 P00915 6/20 0.57
CA2 P00918 6/20 0.57
CA12 O43570 5/20 0.57
CA9 Q16790 5/20 0.57
CA14 Q9ULX7 5/20 0.57
MAPT P10636 3/20 0.53
TDP1 Q9NUW8 1/20 0.52
CA7 P43166 1/20 0.52
PTPN1 P18031 1/20 0.49
TSHR P16473 1/20 0.48
EGFR P00533 1/20 0.47
ERN1 O75460 1/20 0.47
ALDH1A1 P00352 2/20 0.47
KDM4E B2RXH2 1/20 0.46
SETD7 Q8WTS6 1/20 0.46
LOXL2 Q9Y4K0 1/20 0.46

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
SCHEMBL1780723 0.88 MAPT (0.63) CA1CA2CA12CA9CA14
SCHEMBL19387238 0.84 CA1 (0.70) CA1CA2CA12CA9CA14
Biphenyl Dimethyl Dicarboxylate SCHEMBL68521 0.84 CA1 (0.70) CA1CA2CA12CA9CA14
SCHEMBL7229179 0.82 CA1 (0.56) CA1CA2CA12CA9CA14
Biphenyl Dimethyl Dicarboxylate SCHEMBL2890577 0.82 CA1 (0.67) CA1CA2CA12CA9CA14
SCHEMBL2396258 0.82 CA12 (0.54) CA1CA2CA12CA9CA14
SCHEMBL3307406 0.80 CA1 (0.49) CA1CA2CA12CA9CA14
SCHEMBL4652102 0.79 CA1 (0.50) CA1CA2CA12CA9CA14
SCHEMBL16749645 0.78 CA1 (0.61) CA1CA2CA12CA9CA14
SCHEMBL10009170 0.78 CA1 (0.61) CA1CA2CA12CA9CA14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2431370-B1 Monoacylated 1,2-diaminocycloalkanes DAIICHI SANKYO CO LTD (JP) 2013-06-19 EP disclosed
EP-2431370-B1 Monoacylated 1,2-diaminocycloalkanes DAIICHI SANKYO CO LTD (JP) 2013-06-19 EP disclosed
EP-1405852-B9 DIAMINE DERIVATIVES DAIICHI SANKYO CO LTD (JP) 2013-03-27 EP disclosed
EP-1577301-B1 Antithrombotic diaminocyclohexane derivatives DAIICHI SANKYO CO LTD (JP) 2012-09-12 EP disclosed
EP-1577301-B1 Antithrombotic diaminocyclohexane derivatives DAIICHI SANKYO CO LTD (JP) 2012-09-12 EP disclosed
EP-1405852-B1 DIAMINE DERIVATIVES DAIICHI SANKYO CO LTD (JP) 2012-08-01 EP disclosed
EP-1270557-B1 ETHYLENEDIAMINE DERIVATIVES DAIICHI SANKYO CO LTD (JP) 2012-07-25 EP disclosed
EP-2431370-A1 Monoacylated 1,2-diaminocycloalkanes DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2012-03-21 EP disclosed
EP-2431370-A1 Monoacylated 1,2-diaminocycloalkanes DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2012-03-21 EP disclosed
US-20110312990-A1 Diamine Derivatives DAIICHI SANKYO COMPANY, LIMITED (JP) 2011-12-22 US disclosed
US-20040122063-A1 Ethylenediamine derivatives DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-06-24 US disclosed
EP-1415992-A1 DIAMINE DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-05-06 EP disclosed
EP-1405852-A1 DIAMINE DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-04-07 EP disclosed
US-20030153604-A1 Substituted (aminoiminomethyl or aminomethyl) benzoheteroaryl compounds AVENTIS PHARMACEUTICALS INC. 2003-08-14 US disclosed
US-6541505-B1 Inhibiting the activity of Factor Xa; treating a disease state associated with a physiologically detrimental excess amount of thrombin. AVENTIS PHARMACEUTICALS INC. 2003-04-01 US disclosed
EP-1270557-A1 ETHYLENEDIAMINE DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-01-02 EP disclosed
CN-1333766-A Substituted (aminoiminomethyl or aminomethyl) benzoheteroaryl compounds as factor xainhibitors AVENTIS PHARM PROD INC (US) 2002-01-30 CN disclosed
US-6323227-B1 PRODRUGS AVENTIS PHARMACEUTICALS PRODUCTS INC. 2001-11-27 US disclosed
EP-1140901-A2 SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL)BENZOHETEROARYL COMPOUNDS AS FACTOR XA INHIBITORS Aventis Pharmaceuticals Products Inc. (US) 2001-10-10 EP disclosed
WO-2000039087-A2 SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL)BENZOHETEROARYL COMPOUNDS AS FACTOR XA INHIBITORS AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 2000-07-06 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-20110312990-A1 Diamine Derivatives C9, C1S, C1R CA1 2310/4885CA2 4684/4885CA12 3968/4885
US-20030153604-A1 Substituted (aminoiminomethyl or aminomethyl) benzoheteroaryl compounds SERPINC1, F2, F11 CA1 1035/4885CA2 1785/4885CA12 1304/4885
US-20040122063-A1 Ethylenediamine derivatives ECE1, F2, ECE2 CA1 3944/4885CA2 3222/4885CA12 3724/4885

“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.