SCHEMBL5546712

SCHEMBL5546712

O=C(NC1CCC1)c1c(O)c2ncc(Cc3ccccc3)cc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 7/20 0.52
CNR2 P34972 7/20 0.52
SIGMAR1 Q99720 3/20 0.43
DRD4 P21917 1/20 0.42
ALDH1A1 P00352 1/20 0.41
BRD4 O60885 1/20 0.41
SLC29A1 Q99808 2/20 0.40

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
SCHEMBL5546948 0.89 CNR2 (0.55) CNR1CNR2BRD4
SCHEMBL5545819 0.87 CNR2 (0.52) CNR1CNR2BRD4
SCHEMBL5548663 0.85 ALDH1A1 (0.44) ALDH1A1BRD4
SCHEMBL5545820 0.85 CNR1 (0.49) CNR1CNR2BRD4
SCHEMBL5546958 0.85 CNR1 (0.52) CNR1CNR2BRD4
SCHEMBL5540552 0.83 CNR1 (0.51) CNR1CNR2BRD4
SCHEMBL5544731 0.82 CNR2 (0.51) CNR1CNR2BRD4
SCHEMBL5545545 0.82 ALDH1A1 (0.46) ALDH1A1
SCHEMBL5543140 0.81 AR (0.51) ALDH1A1
SCHEMBL5539029 0.79 CNR2 (0.47) CNR1CNR2BRD4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150225399-A1 HIV INTEGRASE INHIBITORS VIIV HEALTHCARE CO (US) 2015-08-13 US claimed
US-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS SHIONOGI & CO., LTD. (JP) 2014-09-11 US claimed
EP-1720856-B1 HIV INTEGRASE INHIBITORS GLAXOSMITHKLINE LLC (US) 2013-08-14 EP claimed
US-20070124152-A1 Hiv Integrase Inhibitors GLAXOSMITHKLINE LLC 2007-05-31 US claimed
US-20150225399-A1 HIV INTEGRASE INHIBITORS VIIV HEALTHCARE CO (US) 2015-08-13 US disclosed
US-20150225399-A1 HIV INTEGRASE INHIBITORS VIIV HEALTHCARE CO (US) 2015-08-13 US disclosed
US-20150225399-A1 HIV INTEGRASE INHIBITORS VIIV HEALTHCARE CO (US) 2015-08-13 US disclosed
US-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS SHIONOGI & CO., LTD. (JP) 2014-09-11 US disclosed
US-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS SHIONOGI & CO., LTD. (JP) 2014-09-11 US disclosed
US-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS SHIONOGI & CO., LTD. (JP) 2014-09-11 US disclosed
US-8691991-B2 2-oxonaphthyridine-3-carboxamides HIV integrase inhibitors SHIONOGI & CO., LTD. (JP) 2014-04-08 US disclosed
US-8691991-B2 2-oxonaphthyridine-3-carboxamides HIV integrase inhibitors SHIONOGI & CO., LTD. (JP) 2014-04-08 US disclosed
EP-1720856-B1 HIV INTEGRASE INHIBITORS GLAXOSMITHKLINE LLC (US) 2013-08-14 EP disclosed
EP-1720856-B1 HIV INTEGRASE INHIBITORS GLAXOSMITHKLINE LLC (US) 2013-08-14 EP disclosed
US-20070124152-A1 Hiv Integrase Inhibitors GLAXOSMITHKLINE LLC 2007-05-31 US disclosed
US-20070124152-A1 Hiv Integrase Inhibitors GLAXOSMITHKLINE LLC 2007-05-31 US disclosed
US-20070124152-A1 Hiv Integrase Inhibitors GLAXOSMITHKLINE LLC 2007-05-31 US disclosed
EP-1720856-A2 HIV INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2006-11-15 EP disclosed
WO-2005077050-A2 HIV INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2005-08-25 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 (2 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-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS BCDIN3D, DUT, SAMHD1 CNR1 4053/4885CNR2 3954/4885SIGMAR1 3828/4885
US-20150225399-A1 HIV INTEGRASE INHIBITORS ING2, API5, SAMHD1 CNR1 4670/4885CNR2 4810/4885SIGMAR1 4626/4885

“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.