SCHEMBL859031

SCHEMBL859031

CNC(=O)c1cccc(-c2ccc3c(c2)CN(c2nc(C)nc4cc(OC)ccc24)CCO3)c1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CREBBP Q92793 8/20 0.45
GPR142 Q7Z601 7/20 0.45
ENPP1 P22413 1/20 0.44
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
TP53 P04637 1/20 0.40
TSHR P16473 1/20 0.40
HSD17B10 Q99714 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
SCN9A Q15858 2/20 0.39
PIK3CA P42336 1/20 0.39

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
SCHEMBL856962 0.92 GPR142 (0.43) CREBBPGPR142ENPP1KDM4EALDH1A1
SCHEMBL856787 0.92 GPR142 (0.43) CREBBPGPR142ENPP1KDM4EALDH1A1
SCHEMBL859157 0.85 GPR142 (0.45) CREBBPGPR142ENPP1PIK3CA
SCHEMBL859567 0.83 MOK (0.49) CREBBPGPR142ENPP1PIK3CA
SCHEMBL3755141 0.82 HRH4 (0.47) GPR142ENPP1KDM4EALDH1A1TP53
SCHEMBL6126011 0.82 ENPP1 (0.45) CREBBPGPR142ENPP1KDM4EALDH1A1
SCHEMBL8880856 0.81 HRH4 (0.44) GPR142ENPP1KDM4EALDH1A1TP53
SCHEMBL856601 0.80 HRH4 (0.45) GPR142ENPP1KDM4EALDH1A1PIK3CA
SCHEMBL3753332 0.79 PIK3CA (0.46) GPR142ENPP1KDM4EALDH1A1PIK3CA
SCHEMBL858802 0.79 ENPP1 (0.41) GPR142ENPP1KDM4EALDH1A1TP53

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 CREBBP 259/4885GPR142 1660/4885ENPP1 3408/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA CREBBP 257/4885GPR142 2004/4885ENPP1 3308/4885

“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.