SCHEMBL856289

SCHEMBL856289

CC1(C)CCCc2c(Cl)ncnc21

nearest known ligand 0.31

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 2/20 0.31
POLB P06746 2/20 0.31
RXFP1 Q9HBX9 1/20 0.31
HTR2A P28223 1/20 0.31
HTR2C P28335 1/20 0.31
HTR2B P41595 1/20 0.31
MEN1 O00255 1/20 0.30
ALDH1A1 P00352 1/20 0.30
LMNA P02545 1/20 0.30
KMT2A Q03164 1/20 0.30
NPSR1 Q6W5P4 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
SCHEMBL3234311 0.69 EEF2K (0.37)
SCHEMBL856371 0.69 LIMK1 (0.37)
SCHEMBL9535936 0.67 IDH1 (0.33)
SCHEMBL30666837 0.66 TSHR (0.37) OPRK1POLBRXFP1HTR2AHTR2C
SCHEMBL191834 0.66 TSHR (0.37) OPRK1POLBRXFP1HTR2AHTR2C
SCHEMBL855087 0.66 TSHR (0.37) OPRK1POLBRXFP1HTR2AHTR2C
SCHEMBL19827177 0.64 TSHR (0.36) OPRK1POLBRXFP1HTR2AHTR2C
SCHEMBL929527 0.64 TSHR (0.36) OPRK1POLBRXFP1HTR2AHTR2C
SCHEMBL14922866 0.64 TSHR (0.36) OPRK1POLBRXFP1HTR2AHTR2C
SCHEMBL15428812 0.64 TSHR (0.36) OPRK1POLBRXFP1HTR2AHTR2C

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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140107100-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2014-04-17 US disclosed
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 (3 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 OPRK1 769/4885POLB 4198/4885RXFP1 3455/4885
US-20140107100-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA OPRK1 913/4885POLB 4257/4885RXFP1 3494/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA OPRK1 867/4885POLB 4025/4885RXFP1 3581/4885

“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.