SCHEMBL856697

SCHEMBL856697

CC1(NC(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cc(Br)cnc2N)C1

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 4/20 0.50
KDM4E B2RXH2 3/20 0.50
GAA P10253 1/20 0.39
NPC1 O15118 1/20 0.38
KMT2A Q03164 4/20 0.38
MEN1 O00255 3/20 0.38
POLB P06746 1/20 0.38
GFER P55789 2/20 0.37
SHMT2 P34897 1/20 0.37
PLA2G1B P04054 1/20 0.36
ATG4B Q9Y4P1 1/20 0.36
ALDH1A1 P00352 3/20 0.36
RORC P51449 1/20 0.35
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL856412 0.87 HSD17B10 (0.54) HSD17B10KDM4EGAANPC1KMT2A
SCHEMBL3750670 0.77 HSD17B10 (0.55) HSD17B10KDM4EGAANPC1KMT2A
SCHEMBL855425 0.77 HSD17B10 (0.52) HSD17B10KDM4EGAANPC1KMT2A
SCHEMBL3755359 0.76 HSD17B10 (0.51) HSD17B10KDM4EGAANPC1RORC
SCHEMBL3760824 0.76 HSD17B10 (0.51) HSD17B10KDM4EGAANPC1RORC
SCHEMBL856038 0.76 HSD17B10 (0.51) HSD17B10KDM4EGAANPC1RORC
SCHEMBL856742 0.76 HSD17B10 (0.58) HSD17B10KDM4EGAANPC1KMT2A
SCHEMBL856502 0.75 HSD17B10 (0.76) HSD17B10KDM4EGAAKMT2AGFER
SCHEMBL862274 0.74 HSD17B10 (0.52) HSD17B10KDM4EGAANPC1KMT2A
SCHEMBL3766037 0.74 ALOX5AP (0.54) HSD17B10KDM4EGAA

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 610/4885GAA 752/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA HSD17B10 1066/4885KDM4E 760/4885GAA 686/4885

“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.