SCHEMBL3841982

SCHEMBL3841982

CC(=O)OC[C@H]1O[C@H](c2ccc([N+](=O)[O-])cc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 1/20 0.47
▸ PTPN1 P18031 1/20 0.41
▸ CA12 O43570 12/20 0.41
▸ CA1 P00915 12/20 0.41
▸ CA2 P00918 11/20 0.41
▸ CA5A P35218 9/20 0.41
▸ CA5B Q9Y2D0 9/20 0.41
▸ CA4 P22748 8/20 0.41
▸ CA7 P43166 8/20 0.41
▸ CA9 Q16790 6/20 0.41
▸ CA6 P23280 2/20 0.41
▸ CA13 Q8N1Q1 2/20 0.41
▸ CA14 Q9ULX7 2/20 0.41
▸ HTR2A P28223 1/20 0.41
▸ MEN1 O00255 1/20 0.41
▸ USP2 O75604 1/20 0.41
▸ LMNA P02545 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ MAPK1 P28482 1/20 0.41
▸ KMT2A Q03164 1/20 0.41

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
SCHEMBL8946081 1.00 TSHR (0.47) TSHRPTPN1CA12CA1CA2
SCHEMBL9007988 0.81 TSHR (0.55) TSHRPTPN1CA12CA1CA2
SCHEMBL9007984 0.81 TSHR (0.55) TSHRPTPN1CA12CA1CA2
SCHEMBL6285257 0.80 CYP2D6 (0.48) TSHRCA12CA1CA2CA5A
SCHEMBL22556156 0.80 CYP2D6 (0.48) TSHRCA12CA1CA2CA5A
SCHEMBL22556152 0.80 CYP2D6 (0.48) TSHRCA12CA1CA2CA5A
SCHEMBL28635606 0.79 CYP2D6 (0.47) TSHRCA12CA1CA2CA5A
SCHEMBL6207548 0.79 TSHR (0.50) TSHRPTPN1CA12CA1CA2
SCHEMBL13945304 0.79 CYP2D6 (0.44) TSHRCA12CA1CA2CA5A
SCHEMBL20211464 0.78 CYP3A4 (0.47) MEN1USP2LMNACYP3A4MAPK1

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7605136-B2 Epothilone - saccharide complex; antiproliferative agents; antitumor agents; antiinflammatory agents; central nervous system disorders; multiple sclerosis; Alzheimer's disease; rheumatic disorders; antiarthritic agents BAYER SCHERING PHARMA AG (DE) 2009-10-20 — — US claimed
US-20060276413-A1 New effector conjugates, methods for their preparation and their pharmaceutical use BOSSLET KLAUS 2006-12-07 — — US claimed
EP-1581218-A1 EPOTHILONE ANALOGS FOR SITE SPECIFIC DELIVERY IN THE TREATMENT OF PROLIFERATIVE DISEASES Schering AG (DE) 2005-10-05 — — EP claimed
US-20040167083-A1 Effector conjugates, methods for their preparation and their pharmaceutical use SCHERING AG (DE) 2004-08-26 — — US claimed
WO-2004050089-A1 EPOTHILONE ANALOGS FOR SITE SPECIFIC DELIVERY IN THE TREATMENT OF PROLIFERATIVE DISEASES SCHERING AG (DE) 2004-06-17 — — WO claimed
EP-0511917-B1 Glycosylated prodrugs, process for their preparation and uses thereof HOECHST SA LAB (FR) 1996-10-23 — — EP claimed
US-5561119-A ANTITUMOR AGENTS LABORATOIRES HOECHST (FR) 1996-10-01 — — US claimed
US-7605136-B2 Epothilone - saccharide complex; antiproliferative agents; antitumor agents; antiinflammatory agents; central nervous system disorders; multiple sclerosis; Alzheimer's disease; rheumatic disorders; antiarthritic agents BAYER SCHERING PHARMA AG (DE) 2009-10-20 — — US disclosed
US-20090076098-A1 METHODS, KITS, AND COMPOUNDS FOR DETERMINING RESPONSIVENESS TO TREATMENT OF A PATHOLOGICAL DISORDER BY EPOTHILONES BAYER SCHERING PHARMA AG (DE) 2009-03-19 — — US disclosed
EP-2009114-A1 Methods, kits, and compounds for determining responsiveness to treatment of a pathological disorder by epothilones Bayer Schering Pharma Aktiengesellschaft (DE) 2008-12-31 — — EP disclosed
US-20060276413-A1 New effector conjugates, methods for their preparation and their pharmaceutical use BOSSLET KLAUS 2006-12-07 — — US disclosed
US-20040167083-A1 Effector conjugates, methods for their preparation and their pharmaceutical use SCHERING AG (DE) 2004-08-26 — — 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 (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-20090076098-A1 METHODS, KITS, AND COMPOUNDS FOR DETERMINING RESPONSIVENESS TO TREATMENT OF A PATHOLOGICAL DISORDER BY EPOTHILONES LANCL1, DHPS, TXNRD2 TSHR 1737/4885PTPN1 3114/4885CA12 1632/4885
US-20060276413-A1 New effector conjugates, methods for their preparation and their pharmaceutical use EPOR, FLT4, SELE TSHR 1990/4885PTPN1 1844/4885CA12 1062/4885
US-20040167083-A1 Effector conjugates, methods for their preparation and their pharmaceutical use EPOR, SELE, FLT1 TSHR 1582/4885PTPN1 1953/4885CA12 842/4885

“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.

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