SCHEMBL379870

SCHEMBL379870

O=C(OC1CC(Cc2c[nH]c3ncccc23)N(C(=O)OCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BCHE P06276 2/20 0.39
ITGB1 P05556 5/20 0.38
ITGA5 P08648 5/20 0.38
ITGB3 P05106 3/20 0.38
ITGAV P06756 3/20 0.38
TDP1 Q9NUW8 1/20 0.37
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
TGM2 P21980 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
PTPN2 P17706 1/20 0.36
PTPN1 P18031 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
POLB P06746 2/20 0.36
MAPT P10636 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
ATM Q13315 1/20 0.36
ITGB5 P18084 2/20 0.36
ITGA2B P08514 1/20 0.36

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
SCHEMBL13787023 1.00 BCHE (0.39) BCHEITGB1ITGA5ITGB3ITGAV
SCHEMBL820248 1.00 BCHE (0.39) BCHEITGB1ITGA5ITGB3ITGAV
SCHEMBL818205 0.85 MET (0.41) ITGB1ITGA5ITGB3ITGAVTGM2
SCHEMBL820249 0.85 MET (0.41) ITGB1ITGA5ITGB3ITGAVTGM2
SCHEMBL820247 0.80 MET (0.45) TGM2POLBMET
SCHEMBL820242 0.80 MET (0.45) TGM2POLBMET
SCHEMBL10109808 0.80 MET (0.45) TGM2POLBMET
SCHEMBL374971 0.80 MET (0.45) TGM2POLBMET
SCHEMBL10109809 0.80 BCHE (0.36) BCHETDP1NPC1RAB9APTPN2
SCHEMBL10367964 0.77 POLB (0.48) BCHETDP1NPC1RAB9APTPN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2049563-B1 DIMERIC IAP ANTAGONISTS TETRALOGIC PHARM CORP (US) 2014-03-12 EP disclosed
EP-2409984-A1 Dimeric IAP Antagonists TETRALOGIC PHARMACEUTICALS CORPORATION (US) 2012-01-25 EP disclosed
US-20110305777-A1 DIMERIC IAP ANTAGONISTS TETRALOGIC PHARMACEUTICALS CORPORATION (US) 2011-12-15 US disclosed
US-20110288116-A1 IAP INHIBITORS TETRALOGIC PHARMACEUITCAL CORPORATION (US) 2011-11-24 US disclosed
US-7985735-B2 mimetics of the activity of the N-terminal portion of Smac/tertiary binding structure to IAPs, can be combined with chemotherapeutic agents like topoisomerase inhibitors, kinase inhibitors, NSAIDs, taxanes and platinum containing compounds; increased cell permeability, water solubility; antitumor agents TETRALOGIC PHARMACEUTICALS CORPORATION (US) 2011-07-26 US disclosed
EP-2242362-A1 IAP INHIBITORS TETRALOGIC PHARMACEUTICALS CORPORATION (US) 2010-10-27 EP disclosed
WO-2009094287-A1 IAP INHIBITORS TETRALOGIC PHARMACEUTICAL CORPORATION (US) 2009-07-30 WO disclosed
US-20080020986-A1 DIMERIC IAP INHIBITORS TETRALOGIC BIRINAPANT UK LTD (GB) 2008-01-24 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-20080020986-A1 DIMERIC IAP INHIBITORS BIRC2, BIRC7, BIRC8 BCHE 3651/4885ITGB1 3829/4885ITGA5 4739/4885
US-20110288116-A1 IAP INHIBITORS XIAP, BIRC5, BIRC7 BCHE 2626/4885ITGB1 4513/4885ITGA5 4367/4885
US-20110305777-A1 DIMERIC IAP ANTAGONISTS BIRC2, BIRC7, BIRC8 BCHE 3640/4885ITGB1 3859/4885ITGA5 4698/4885

“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.