SCHEMBL858034

SCHEMBL858034

Nc1ncc(Br)cc1S(=O)(=O)N1CC2CC1CN2C(=O)O

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 4/20 0.48
KDM4E B2RXH2 3/20 0.48
NPC1 O15118 1/20 0.40
GFER P55789 1/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
PLA2G1B P04054 1/20 0.38
ATG4B Q9Y4P1 1/20 0.38
ALDH1A1 P00352 3/20 0.37
POLB P06746 1/20 0.37
HSD11B1 P28845 1/20 0.37
GAA P10253 1/20 0.37
SHMT2 P34897 1/20 0.36
LMNA P02545 1/20 0.35
MAPT P10636 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL3758749 0.86 HSD11B1 (0.56) HSD17B10KDM4ENPC1MEN1KMT2A
SCHEMBL3766725 0.86 HSD11B1 (0.56) HSD17B10KDM4ENPC1MEN1KMT2A
SCHEMBL3758746 0.86 HSD11B1 (0.56) HSD17B10KDM4ENPC1MEN1KMT2A
SCHEMBL3753668 0.84 HSD17B10 (0.47) HSD17B10KDM4ENPC1GFERMEN1
SCHEMBL856073 0.82 HSD17B10 (0.53) HSD17B10KDM4ENPC1MEN1KMT2A
SCHEMBL3715740 0.79 HSD17B10 (0.57) HSD17B10KDM4ENPC1GFERMEN1
SCHEMBL856774 0.76 HSD17B10 (0.55) HSD17B10KDM4ENPC1GFERMEN1
SCHEMBL6119304 0.75 HSD17B10 (0.71) HSD17B10KDM4ENPC1GFERMEN1
SCHEMBL15918371 0.74 HSD11B1 (0.43) KDM4EALDH1A1POLBHSD11B1MAPT
SCHEMBL858207 0.72 HSD17B10 (0.57) HSD17B10KDM4ENPC1GFERMEN1

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 HSD17B10 1254/4885KDM4E 610/4885NPC1 1583/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA HSD17B10 1066/4885KDM4E 760/4885NPC1 1132/4885

“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.