SCHEMBL856754

SCHEMBL856754

CCNc1nc2ccc(-c3ccc4c(c3)CN(c3cc(Nc5ccccc5)ncn3)CCO4)cc2[nH]1

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 3/20 0.38
MAPK14 Q16539 1/20 0.37
SCN9A Q15858 1/20 0.37
ERN1 O75460 1/20 0.36
TBK1 Q9UHD2 11/20 0.36
ABL1 P00519 1/20 0.36
PIK3CB P42338 1/20 0.35
GPR142 Q7Z601 1/20 0.35

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
SCHEMBL859503 0.91 ROCK2 (0.42) PIK3CATBK1ABL1
SCHEMBL856690 0.91 GPR142 (0.41) PIK3CASCN9AGPR142
SCHEMBL858823 0.86 PIK3CA (0.39) PIK3CAMAPK14ERN1TBK1ABL1
SCHEMBL856686 0.83 PIK3CA (0.41) PIK3CAMAPK14TBK1ABL1GPR142
SCHEMBL856806 0.82 PIK3CA (0.39) PIK3CAMAPK14ERN1TBK1ABL1
SCHEMBL861584 0.79 PIK3CA (0.42) PIK3CAMAPK14ABL1
SCHEMBL859019 0.79 CREBBP (0.45) PIK3CAMAPK14ABL1GPR142
SCHEMBL6128148 0.79 PIK3CA (0.37) PIK3CAMAPK14ERN1ABL1PIK3CB
SCHEMBL856107 0.79 PIK3CA (0.41) PIK3CAMAPK14TBK1ABL1
SCHEMBL857904 0.79 GBA1 (0.41) PIK3CAMAPK14ABL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8648066-B2 Benzoxazepines as inhibitors of PI3K/mTOR and methods of their use and manufacture EXELIXIS, INC. (US) 2014-02-11 US claimed
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-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
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
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 PIK3CA 3/4885MAPK14 131/4885SCN9A 515/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885MAPK14 110/4885SCN9A 787/4885

“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.