SCHEMBL9612472

SCHEMBL9612472

Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCCC3c3ccc(N(C)C)cc3)CCO4)cc2[nH]1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 5/20 0.43
HSD11B1 P28845 2/20 0.36
PIK3CG P48736 1/20 0.34
HCRTR1 O43613 5/20 0.33
HCRTR2 O43614 5/20 0.33
F10 P00742 1/20 0.32
SCD O00767 1/20 0.32
SCD5 Q86SK9 1/20 0.32
BRD4 O60885 2/20 0.32
MAPK1 P28482 1/20 0.31
EP300 Q09472 1/20 0.31
CREBBP Q92793 1/20 0.31
SIRT2 Q8IXJ6 1/20 0.31
SIRT1 Q96EB6 1/20 0.31
CALCRL Q16602 1/20 0.31

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
SCHEMBL9612746 0.91 PIK3CA (0.46) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612576 0.91 PIK3CA (0.45) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612609 0.91 PIK3CA (0.45) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612615 0.91 PIK3CA (0.45) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL6126319 0.91 PIK3CA (0.54) PIK3CAHSD11B1CREBBP
SCHEMBL9612756 0.91 PIK3CA (0.45) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612481 0.90 PIK3CA (0.48) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612578 0.89 PIK3CA (0.46) PIK3CAHSD11B1HCRTR1HCRTR2SCD
SCHEMBL9612702 0.89 PIK3CA (0.45) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2
SCHEMBL9612495 0.89 PIK3CA (0.45) PIK3CAHSD11B1PIK3CGHCRTR1HCRTR2

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 3/4885HSD11B1 575/4885PIK3CG 10/4885
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885HSD11B1 575/4885PIK3CG 10/4885

“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.