SCHEMBL1780990

SCHEMBL1780990

CCCn1c(=O)c2[nH]c(-c3cc([N+](=O)[O-])cn3C)nc2n(CCC)c1=O

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADORA2B P29275 15/20 0.59
▸ ADORA1 P30542 6/20 0.59
▸ ADORA3 P0DMS8 1/20 0.54
▸ ADORA2A P29274 3/20 0.54
▸ KDM4E B2RXH2 1/20 0.54
▸ MEN1 O00255 1/20 0.54
▸ ALDH1A1 P00352 1/20 0.54
▸ CYP1A2 P05177 1/20 0.54
▸ CYP3A4 P08684 1/20 0.54
▸ CYP2C9 P11712 1/20 0.54
▸ CYP2C19 P33261 1/20 0.54
▸ KMT2A Q03164 1/20 0.54
▸ HSD17B10 Q99714 1/20 0.54

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
SCHEMBL7311472 0.81 ADORA2B (0.71) ADORA2BADORA1ADORA3ADORA2AKDM4E
SCHEMBL4759797 0.80 ADORA2B (0.71) ADORA2BADORA1ADORA2AKDM4EMEN1
SCHEMBL14267725 0.79 ADORA1 (0.57) ADORA2BADORA1ADORA3ADORA2AKDM4E
SCHEMBL10614067 0.78 ADORA2B (0.60) ADORA2BADORA1ADORA3ADORA2A
SCHEMBL14267733 0.73 ADORA2B (1.00) ADORA2BADORA1
SCHEMBL1781665 0.73 ADORA2B (1.00) ADORA2BADORA1ADORA2AKDM4EMEN1
SCHEMBL661108 0.70 ADORA2B (1.00) ADORA2BADORA1ADORA3ADORA2AKDM4E
SCHEMBL7731346 0.70 ADORA3 (0.55) ADORA2BADORA3
SCHEMBL7731353 0.70 ADORA3 (0.55) ADORA2BADORA3
SCHEMBL1063544 0.70 SIRT1 (0.68) ADORA2BADORA1ADORA3ADORA2AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110118276-A1 METHODS OF TREATING ATHEROSCLEROSIS KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT INC 2011-05-19 — — US claimed
US-7335655-B2 8-heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2008-02-26 — — US claimed
US-20060142309-A1 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. 2006-06-29 — — US claimed
US-20030207879-A1 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. 2003-11-06 — — US claimed
US-20110118276-A1 METHODS OF TREATING ATHEROSCLEROSIS KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT INC 2011-05-19 — — US disclosed
US-7335655-B2 8-heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2008-02-26 — — US disclosed
US-7335655-B2 8-heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2008-02-26 — — US disclosed
US-7335655-B2 8-heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2008-02-26 — — US disclosed
US-7205403-B2 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2007-04-17 — — US disclosed
US-7205403-B2 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2007-04-17 — — US disclosed
US-7205403-B2 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2007-04-17 — — US disclosed
US-20060142309-A1 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. 2006-06-29 — — US disclosed
EP-1469856-A4 8-HETEROARYL XANTHINE ADENOSINE A SB 2B /SB RECEPTOR ANTAGONISTS KING PHARMACEUTICALS RES & DEV (US) 2005-06-22 — — EP disclosed
EP-1469856-A2 8-HETEROARYL XANTHINE ADENOSINE A SB 2B /SB RECEPTOR ANTAGONISTS King Pharmaceuticals Research and Development Inc. (US) 2004-10-27 — — EP disclosed
US-20030207879-A1 8-Heteroaryl xanthine adenosine A2B receptor antagonists KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. 2003-11-06 — — US disclosed
WO-2003063800-A2 8-HETEROARYL XANTHINE ADENOSINE A2B RECEPTOR ANTAGONISTS KING PHARMACEUTICALS RESEARCH AND DEVELOPMENT, INC. (US) 2003-08-07 — — 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-20110118276-A1 METHODS OF TREATING ATHEROSCLEROSIS ADORA2B, ADORA2A, ADORA3 ADORA2B 1/4885ADORA1 4/4885ADORA3 3/4885
US-20030207879-A1 8-Heteroaryl xanthine adenosine A2B receptor antagonists ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA1 3/4885ADORA3 4/4885
US-20060142309-A1 8-Heteroaryl xanthine adenosine A2B receptor antagonists ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA1 3/4885ADORA3 5/4885

“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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