Sugi Predict

Sugi Predict / Compounds / SCHEMBL9612431

SCHEMBL9612431

SCHEMBL9612431

COC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(=O)CC3c3cccc(F)c3)CCO4)cc2[nH]1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ RAF1 P04049 8/20 0.39
▸ BRAF P15056 7/20 0.39
▸ PIK3CG P48736 1/20 0.37
▸ ABL1 P00519 2/20 0.37
▸ LMNA P02545 3/20 0.36
▸ HPGD P15428 2/20 0.36
▸ POLB P06746 1/20 0.36
▸ BLM P54132 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ KDR P35968 2/20 0.35
▸ ADORA3 P0DMS8 1/20 0.35
▸ PTGS1 P23219 1/20 0.35
▸ MAPK1 P28482 1/20 0.35
▸ RXFP1 Q9HBX9 1/20 0.35
▸ PIK3CA P42336 1/20 0.35
▸ ALDH1A1 P00352 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ ADORA2A P29274 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33

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
SCHEMBL9612437 0.93 KDR (0.40) RAF1BRAFPIK3CGABL1LMNA
SCHEMBL9612434 0.92 RAF1 (0.38) RAF1BRAFPIK3CGABL1LMNA
SCHEMBL13174043 0.91 PIK3CA (0.42) RAF1BRAFABL1LMNAHPGD
SCHEMBL9612549 0.91 ABL1 (0.39) PIK3CGABL1PIK3CAGPR142MAPK14
SCHEMBL9612759 0.90 PIK3CA (0.43) PIK3CGABL1HPGDPIK3CAGPR142
SCHEMBL9612558 0.89 PIK3CA (0.37) PIK3CGABL1PIK3CAGPR142
SCHEMBL2725741 0.85 PIK3CA (0.43) ABL1PIK3CAGPR142
SCHEMBL9612432 0.85 KDR (0.41) RAF1BRAFPIK3CGLMNAHPGD
SCHEMBL9612730 0.85 KIF11 (0.31) GPR142
SCHEMBL15433930 0.85 MAPK1 (0.34) KDRADORA3PTGS1MAPK1RXFP1

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 RAF1 283/4885BRAF 167/4885PIK3CG 10/4885
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA RAF1 283/4885BRAF 167/4885PIK3CG 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.