SCHEMBL3757616

SCHEMBL3757616

O=C(O)Nc1nc2ccc(-c3ccc4c(c3)CN(c3ccnc5ccccc35)CCO4)cc2[nH]1

nearest known ligand 0.47

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CREBBP Q92793 4/20 0.47
GPR142 Q7Z601 7/20 0.43
PIK3CA P42336 4/20 0.42
AURKA O14965 1/20 0.40
AURKB Q96GD4 1/20 0.40
ABL1 P00519 2/20 0.39
USP2 O75604 1/20 0.37
POLB P06746 1/20 0.37
MAPT P10636 1/20 0.37

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
SCHEMBL7860627 0.92 CREBBP (0.47) CREBBPGPR142PIK3CAAURKAAURKB
SCHEMBL3716268 0.87 PIK3CA (0.42) CREBBPGPR142PIK3CAAURKAAURKB
SCHEMBL3715967 0.87 CREBBP (0.47) CREBBPGPR142PIK3CAABL1
SCHEMBL859019 0.87 CREBBP (0.45) CREBBPGPR142PIK3CAAURKAAURKB
SCHEMBL3717304 0.87 PIK3CA (0.42) CREBBPGPR142PIK3CA
SCHEMBL7858446 0.87 CREBBP (0.44) CREBBPGPR142PIK3CAAURKAAURKB
SCHEMBL861943 0.86 AURKA (0.44) CREBBPGPR142PIK3CAAURKAAURKB
SCHEMBL861260 0.86 CREBBP (0.44) CREBBPGPR142PIK3CAAURKAAURKB
SCHEMBL858681 0.86 PIK3CA (0.50) CREBBPGPR142PIK3CAAURKBPOLB
SCHEMBL3717345 0.85 PIK3CA (0.45) CREBBPGPR142PIK3CAABL1USP2

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-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-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
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 1660/4885PIK3CA 3/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA CREBBP 257/4885GPR142 2004/4885PIK3CA 3/4885

“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.