SCHEMBL9612554

SCHEMBL9612554

Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CC[C@H](CF)C[C@@H]3c3ccc(F)c(F)c3)CCO4)cc2[nH]1

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 4/20 0.43
GRIN2B Q13224 1/20 0.34
PARP1 P09874 2/20 0.32
CREBBP Q92793 2/20 0.32
BRD4 O60885 1/20 0.32
EP300 Q09472 1/20 0.32
PIK3CG P48736 1/20 0.31
BCHE P06276 2/20 0.31
ACHE P22303 2/20 0.31
HCRTR1 O43613 1/20 0.31
HCRTR2 O43614 1/20 0.31
HSD11B1 P28845 2/20 0.30

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
SCHEMBL6127285 0.91 PIK3CA (0.52) PIK3CACREBBP
SCHEMBL9612475 0.91 PIK3CA (0.44) PIK3CAGRIN2BPARP1CREBBPBRD4
SCHEMBL9612556 0.89 PIK3CA (0.42) PIK3CAPIK3CGHCRTR1HCRTR2HSD11B1
SCHEMBL9612702 0.89 PIK3CA (0.45) PIK3CAPARP1CREBBPPIK3CGHCRTR1
SCHEMBL9612745 0.86 PIK3CA (0.44) PIK3CAPARP1CREBBPPIK3CGHSD11B1
SCHEMBL9612608 0.84 PIK3CA (0.45) PIK3CACREBBPBRD4EP300PIK3CG
SCHEMBL9612760 0.84 PIK3CA (0.47) PIK3CAPIK3CGHCRTR1HCRTR2HSD11B1
SCHEMBL9612495 0.84 PIK3CA (0.45) PIK3CAGRIN2BPARP1PIK3CGHCRTR1
SCHEMBL9612489 0.83 PIK3CA (0.44) PIK3CAPARP1PIK3CGHCRTR1HCRTR2
SCHEMBL9612474 0.83 PIK3CA (0.45) PIK3CAPIK3CGHCRTR1HCRTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140378436-A9 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-12-25 US disclosed
US-20140378436-A9 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-12-25 US disclosed
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-01-23 US disclosed
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-01-23 US disclosed
WO-2012071509-A2 BENZOXAZEPINES AS INHIBITORS OF P13K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE EXELIXIS, INC. (US) 2012-05-31 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-20140378436-A9 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885GRIN2B 202/4885PARP1 2347/4885
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885GRIN2B 202/4885PARP1 2347/4885

“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.