SCHEMBL856582

SCHEMBL856582

COc1cc2nccc(N3CCOc4ccc(-c5ccc(N)c([N+](=O)[O-])c5)cc4C3)c2cc1OC

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NCF1 P14598 1/20 0.42
KDR P35968 6/20 0.40
ACHE P22303 2/20 0.40
BACE1 P56817 2/20 0.40
EHMT2 Q96KQ7 3/20 0.38
EHMT1 Q9H9B1 3/20 0.38
RAB9A P51151 2/20 0.38
NPC1 O15118 1/20 0.38
LCK P06239 5/20 0.38
GPR142 Q7Z601 2/20 0.36
PDGFRB P09619 1/20 0.36
PDGFRA P16234 1/20 0.36
MET P08581 4/20 0.36
POLB P06746 1/20 0.36
TEK Q02763 2/20 0.36
CREBBP Q92793 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
SCHEMBL862105 0.92 NTSR1 (0.37) NCF1KDREHMT2EHMT1POLB
SCHEMBL857227 0.91 PDGFRB (0.41) NCF1KDRACHEBACE1EHMT2
SCHEMBL857240 0.89 NCF1 (0.48) NCF1KDREHMT2EHMT1LCK
SCHEMBL857428 0.83 NCF1 (0.45) NCF1KDREHMT2EHMT1LCK
SCHEMBL857346 0.80 NCF1 (0.45) NCF1KDREHMT2EHMT1LCK
SCHEMBL3763643 0.78 NCF1 (0.47) NCF1KDREHMT2EHMT1NPC1
SCHEMBL855221 0.78 NCF1 (0.52) NCF1KDRACHEBACE1EHMT2
SCHEMBL859609 0.77 NCF1 (0.42) NCF1KDREHMT2EHMT1LCK
SCHEMBL856776 0.74 CREBBP (0.48) NCF1GPR142CREBBP
SCHEMBL858428 0.74 NCF1 (0.42) NCF1KDREHMT2EHMT1LCK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140107100-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2014-04-17 US disclosed
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2014-03-20 US disclosed
US-8648066-B2 Benzoxazepines as inhibitors of PI3K/mTOR and methods of their use and manufacture EXELIXIS, INC. (US) 2014-02-11 US disclosed
EP-2432779-A1 BENZOXAZEPINES BASED P13K/MT0R INHIBITORS AGAINST PROLIFERATIVE DISEASES Exelixis, Inc. (US) 2012-03-28 EP disclosed
US-20100298290-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2010-11-25 US disclosed
WO-2010135524-A1 BENZOXAZEPINES BASED P13K/MT0R INHIBITORS AGAINST PROLIFERATIVE DISEASES EXELIXIS, INC. (US) 2010-11-25 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 (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-20100298290-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA NCF1 3080/4885KDR 2561/4885ACHE 3847/4885
US-20140107100-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA NCF1 3099/4885KDR 2601/4885ACHE 3487/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA NCF1 2814/4885KDR 2886/4885ACHE 4105/4885

“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.