SCHEMBL3756056

SCHEMBL3756056

CN(C(=O)O)c1nc2ccc(-c3ccc4c(c3)CN(c3ccncn3)CCO4)cc2[nH]1

nearest known ligand 0.43

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 13/20 0.43
GPR142 Q7Z601 6/20 0.39
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
SCHEMBL15522763 0.84 PIK3CA (0.44) PIK3CAGPR142CREBBP
SCHEMBL858028 0.83 PIK3CA (0.53) PIK3CAGPR142CREBBP
SCHEMBL3753317 0.83 PIK3CA (0.44) PIK3CAGPR142
SCHEMBL859565 0.83 PIK3CA (0.41) PIK3CAGPR142CREBBP
SCHEMBL856104 0.83 CREBBP (0.46) PIK3CAGPR142CREBBP
SCHEMBL861578 0.83 CREBBP (0.46) PIK3CAGPR142CREBBP
SCHEMBL15522613 0.81 PIK3CA (0.40) PIK3CACREBBP
SCHEMBL13056668 0.81 GPR142 (0.43) PIK3CAGPR142
SCHEMBL856679 0.80 PDE10A (0.42) PIK3CA
SCHEMBL855635 0.80 NCF1 (0.40) PIK3CAGPR142CREBBP

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 3 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
US-20100298290-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2010-11-25 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 (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 3/4885GPR142 1660/4885CREBBP 259/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885GPR142 2004/4885CREBBP 257/4885

“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.