SCHEMBL4998200

SCHEMBL4998200

CCOC(=O)C(C(=O)c1ccc(OC)cc1)C(C[N+](=O)[O-])c1ccc2c(c1)OCO2

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.48
PTGS2 P35354 1/20 0.44
CYP2C19 P33261 2/20 0.44
ALDH1A1 P00352 1/20 0.44
LMNA P02545 2/20 0.42
RAB9A P51151 3/20 0.42
MEN1 O00255 2/20 0.42
NPC1 O15118 2/20 0.42
MAPT P10636 5/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
TSHR P16473 1/20 0.42
ALOX12 P18054 1/20 0.42
HSD17B10 Q99714 1/20 0.42
CTNNB1 P35222 1/20 0.41
WNT3A P56704 1/20 0.41
GAA P10253 1/20 0.41
OGA O60502 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
SCHEMBL7832533 0.93 ALDH1A1 (0.53) KMT2APTGS2CYP2C19ALDH1A1LMNA
SCHEMBL4995400 0.91 KMT2A (0.47) KMT2APTGS2CYP2C19LMNARAB9A
SCHEMBL14543573 0.89 ALDH1A1 (0.41) KMT2ACYP2C19ALDH1A1LMNARAB9A
SCHEMBL8516386 0.84 FPR1 (0.45) KMT2ACYP2C19ALDH1A1LMNARAB9A
SCHEMBL4997834 0.82 ALDH1A1 (0.43) KMT2ACYP2C19ALDH1A1LMNARAB9A
SCHEMBL29896503 0.81 ALDH1A1 (0.56) KMT2ACYP2C19ALDH1A1LMNAMAPT
SCHEMBL16809405 0.80 ALDH1A1 (0.63) KMT2ACYP2C19ALDH1A1LMNARAB9A
SCHEMBL18106499 0.78 ALDH1A1 (0.50) KMT2ACYP2C19ALDH1A1LMNARAB9A
SCHEMBL7295115 0.77 GAA (0.48) KMT2ACYP2C19ALDH1A1LMNAMEN1
SCHEMBL4998310 0.77 KMT2A (0.54) KMT2AALDH1A1LMNARAB9AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0946537-B1 PROCESS FOR THE STEREOSELECTIVE PRODUCTION OF NITRO-ENAMINE COMPOUNDS ABBOTT LAB (US) 2005-05-04 EP claimed
US-7365093-B2 Endothelin antagonists ABBOTT LABORATORIES (US) 2008-04-29 US disclosed
US-7208517-B1 Endothelin antagonists ABBOTT LABORTORIES (US) 2007-04-24 US disclosed
US-7208517-B1 Endothelin antagonists ABBOTT LABORTORIES (US) 2007-04-24 US disclosed
US-20060229280-A1 Endothelin antagonists ABBVIE INC. 2006-10-12 US disclosed
EP-0885215-B1 NOVEL BENZO-1,3-DIOXOLYL- AND BENZOFURANYL SUBSTITUTED PYRROLIDINE DERIVATIVES AS ENDOTHELIN ANTAGONISTS ABBOTT LAB (US) 2006-04-19 EP disclosed
EP-1609790-A2 Benzo-1,3-dioxolyl- and benzofuranyl substituted pyrrolidine derivatives as endothelin antagonists Abbott Laboratories (US) 2005-12-28 EP disclosed
US-6946481-B1 Endothelin antagonists ABBOTT LABORATORIES (US) 2005-09-20 US disclosed
EP-0946537-B1 PROCESS FOR THE STEREOSELECTIVE PRODUCTION OF NITRO-ENAMINE COMPOUNDS ABBOTT LAB (US) 2005-05-04 EP disclosed
US-6462194-B1 Endothelin antagonists ABBOTT LABORATORIES 2002-10-08 US disclosed
US-6162927-A Endothelin antagonists ABBOTT LABORATORIES (US) 2000-12-19 US disclosed
EP-1003740-A2 PYRROLIDINE-3-CARBOXYLIC ACID DERIVATIVES AND THEIR USE AS ENDOTHELIN ANTAGOISTS Abbott Laboratories (US) 2000-05-31 EP disclosed
WO-1999006397-A2 PYRROLIDINE-3-CARBOXYLIC ACID DERIVATIVES AND THEIR USE AS ENDOTHELIN ANTAGONISTS ABBOTT LABORATORIES (US) 1999-02-11 WO disclosed
EP-0885215-A1 NOVEL BENZO-1,3-DIOXOLYL- AND BENZOFURANYL SUBSTITUTED PYRROLIDINE DERIVATIVES AS ENDOTHELIN ANTAGONISTS Abbott Laboratories (US) 1998-12-23 EP disclosed
US-5767144-A Endothelin antagonists ABBOTT LABORATORIES (US) 1998-06-16 US disclosed
US-5731434-A CARDIOVASCULAR DISORDERS ABBOTT LABORATORIES (US) 1998-03-24 US disclosed
WO-1997030045-A1 NOVEL BENZO-1,3-DIOXOLYL- AND BENZOFURANYL SUBSTITUTED PYRROLIDINE DERIVATIVES AS ENDOTHELIN ANTAGONISTS ABBOTT LABORATORIES (US) 1997-08-21 WO disclosed
EP-0776324-A1 ENDOTHELIN ANTAGONISTS Abbott Laboratories (US) 1997-06-04 EP disclosed
US-5622971-A PIPERIDINE DERIVATIVES; HYPOTENSIVE AGENTS ABBOTT LABORATORIES (US) 1997-04-22 US disclosed
WO-1996006095-A1 ENDOTHELIN ANTAGONISTS ABBOTT LABORATORIES (US) 1996-02-29 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 (1 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-20060229280-A1 Endothelin antagonists EDNRA, EDNRB, ECE1 KMT2A 3752/4885PTGS2 180/4885CYP2C19 251/4885

“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.