SCHEMBL862212

SCHEMBL862212

Nc1nc(-c2ccc3c(c2)CN(c2ncncc2Cc2ccc(F)cc2)CCO3)ccc1[N+](=O)[O-]

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
RPS6KB1 P23443 3/20 0.35
GPR142 Q7Z601 2/20 0.33
GAA P10253 1/20 0.31
ALOX12 P18054 1/20 0.31
GFER P55789 1/20 0.31
CREBBP Q92793 1/20 0.30
NTRK1 P04629 1/20 0.30
AURKA O14965 1/20 0.30
FLT1 P17948 1/20 0.30
GCK P35557 1/20 0.30
FLT4 P35916 1/20 0.30
MAP3K11 Q16584 1/20 0.30
STK17A Q9UEE5 1/20 0.30
TNIK Q9UKE5 1/20 0.30
MET P08581 1/20 0.30

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
SCHEMBL858099 0.89 RPS6KB1 (0.36) RPS6KB1GPR142CREBBPNTRK1AURKA
SCHEMBL3717313 0.77 GPR142 (0.37) GPR142CREBBPAURKAFLT1GCK
SCHEMBL859650 0.76 GPR142 (0.34) GPR142CREBBPAURKAFLT1GCK
SCHEMBL858790 0.75 PRKDC (0.34) RPS6KB1GPR142GAAALOX12GFER
SCHEMBL856395 0.75 GPR142 (0.34) RPS6KB1GPR142NTRK1
SCHEMBL13082143 0.70 PIK3CA (0.39) GPR142CREBBPAURKAFLT1GCK
SCHEMBL856838 0.69 SLC6A2 (0.36) RPS6KB1GPR142
SCHEMBL858299 0.69 RPS6KB1 (0.36) RPS6KB1GPR142CREBBPAURKAFLT1
SCHEMBL7806917 0.69 PIK3CA (0.46) RPS6KB1GPR142CREBBP
SCHEMBL856826 0.68 KIT (0.35) RPS6KB1GPR142

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-2640366-A2 BENZOXAZEPINES AS INHIBITORS OF PI3K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE Exelixis, Inc. (US) 2013-09-25 EP disclosed
WO-2012068096-A2 BENZOXAZEPINES AS INHIBITORS OF PI3K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE EXELIXIS, INC. (US) 2012-05-24 WO 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 (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-20100298290-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA RPS6KB1 32/4885GPR142 1660/4885GAA 752/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA RPS6KB1 32/4885GPR142 2004/4885GAA 686/4885

“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.