SCHEMBL859342

SCHEMBL859342

Nc1ccc(-c2ccc3c(c2)CN(c2ccnc4ccccc24)CCO3)cc1NC(=O)C1CC1

nearest known ligand 0.49

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CREBBP Q92793 3/20 0.49
HDAC1 Q13547 13/20 0.46
HDAC2 Q92769 13/20 0.46
HDAC3 O15379 10/20 0.46
GPR142 Q7Z601 3/20 0.44

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
SCHEMBL856776 0.84 CREBBP (0.48) CREBBPGPR142
SCHEMBL13056560 0.80 CREBBP (0.52) CREBBPGPR142
SCHEMBL857156 0.79 CREBBP (0.51) CREBBPGPR142
SCHEMBL858723 0.79 CREBBP (0.47) CREBBPGPR142
SCHEMBL3802603 0.79 CREBBP (0.54) CREBBPGPR142
SCHEMBL856548 0.79 CREBBP (0.59) CREBBPGPR142
SCHEMBL858502 0.78 CREBBP (0.50) CREBBPGPR142
SCHEMBL859534 0.77 CREBBP (0.52) CREBBPGPR142
SCHEMBL7817699 0.76 CREBBP (0.51) CREBBPGPR142
SCHEMBL3758448 0.76 CREBBP (0.49) CREBBPGPR142

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 CREBBP 259/4885HDAC1 293/4885HDAC2 282/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA CREBBP 257/4885HDAC1 247/4885HDAC2 263/4885

“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.