SCHEMBL9612558

SCHEMBL9612558

Cc1cc(-c2ccc3nc(N)[nH]c3c2)cc2c1OCCN(C(=O)N1CCC(=O)CC1c1cccc(F)c1)C2

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 3/20 0.37
GPR142 Q7Z601 1/20 0.32
PRKDC P78527 1/20 0.32
HSD11B1 P28845 2/20 0.32
PIK3CG P48736 1/20 0.31
HCRTR1 O43613 4/20 0.31
KIF11 P52732 1/20 0.31
HCRTR2 O43614 3/20 0.31
GRIA1 P42261 1/20 0.30
SCD5 Q86SK9 1/20 0.30
ABL1 P00519 1/20 0.30
ABCB1 P08183 1/20 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
SCHEMBL9612759 0.93 PIK3CA (0.43) PIK3CAGPR142HSD11B1PIK3CGHCRTR1
SCHEMBL9612536 0.91 PIK3CA (0.37) PIK3CAPRKDCHSD11B1PIK3CG
SCHEMBL9612478 0.90 HCRTR1 (0.32) PRKDCHCRTR1KIF11
SCHEMBL6127255 0.90 PIK3CA (0.43) PIK3CAGPR142PRKDC
SCHEMBL9612549 0.89 ABL1 (0.39) PIK3CAGPR142PIK3CGHCRTR1ABL1
SCHEMBL9612431 0.89 RAF1 (0.39) PIK3CAGPR142PIK3CGABL1
SCHEMBL15433941 0.86 PIK3CA (0.44) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612745 0.85 PIK3CA (0.44) PIK3CAHSD11B1PIK3CG
SCHEMBL2727152 0.84 PIK3CA (0.54) PIK3CAGPR142PRKDC
SCHEMBL9612758 0.84 PIK3CA (0.44) PIK3CAHSD11B1HCRTR1HCRTR2SCD5

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 3/4885GPR142 1660/4885PRKDC 2737/4885
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885GPR142 1660/4885PRKDC 2737/4885

“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.