SCHEMBL4997484

SCHEMBL4997484

O=[N+]([O-])C=Cc1ccc2c(c1)OCCO2

nearest known ligand 0.82

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
VCP P55072 4/20 0.82
NPC1 O15118 3/20 0.82
RAB9A P51151 3/20 0.82
MTOR P42345 1/20 0.82
KDM4E B2RXH2 1/20 0.55
FBP1 P09467 10/20 0.53
EGFR P00533 2/20 0.51
ABL1 P00519 1/20 0.51
ABL2 P42684 1/20 0.51
MAPT P10636 2/20 0.49
MITF O75030 1/20 0.49
NPSR1 Q6W5P4 1/20 0.48
CXCL12 P48061 1/20 0.47

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
SCHEMBL2742581 1.00 VCP (0.82) VCPNPC1RAB9AMTORKDM4E
SCHEMBL16211885 0.90 NPC1 (1.00) VCPNPC1RAB9AMTORKDM4E
SCHEMBL744717 0.90 NPC1 (1.00) VCPNPC1RAB9AMTORKDM4E
SCHEMBL744716 0.90 NPC1 (1.00) VCPNPC1RAB9AMTORKDM4E
SCHEMBL30577771 0.90 NPC1 (1.00) VCPNPC1RAB9AMTORKDM4E
SCHEMBL13799666 0.87 VCP (0.77) VCPNPC1RAB9AMTORFBP1
Piperonal SCHEMBL6073053 0.84 NPC1 (0.88) VCPNPC1RAB9AMTORKDM4E
Piperonal SCHEMBL6073058 0.84 NPC1 (0.88) VCPNPC1RAB9AMTORKDM4E
SCHEMBL18579319 0.83 VCP (0.61) VCPNPC1RAB9AMTORFBP1
SCHEMBL29434317 0.83 VCP (0.61) VCPNPC1RAB9AMTORFBP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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
US-6887865-B2 N-heterocyclic derivatives as NOS inhibitors BERLEX LABORATORIES, INC. (US) 2005-05-03 US disclosed
US-6864368-B2 N-heterocyclic derivatives as NOS inhibitors BERLAX LABORATORIES, INC. (US) 2005-03-08 US disclosed
US-6864263-B2 N-heterocyclic derivatives as NOS inhibitors BERLEX LABORATORIES, INC. (US) 2005-03-08 US disclosed
US-6849739-B2 N-heterocyclic derivatives as NOS inhibitors BERLEX LABORATORIES, INC. (US) 2005-02-01 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
US-4001244-A 1-ARYL-3,4-DIHYDRO-2(1H)-ISOQUINOLINE CARBONYL CHLORIDES G. D. SEARLE & CO. (US) 1977-01-04 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 (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 VCP 2389/4885NPC1 2347/4885RAB9A 2605/4885

“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.