SCHEMBL858820

SCHEMBL858820

Clc1ncnc2c1CN(C1CC1)C2

nearest known ligand 0.35

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.35
HTR2C P28335 1/20 0.35
HTR2B P41595 1/20 0.35
DPP4 P27487 2/20 0.32
FAP Q12884 2/20 0.32
DPP8 Q6V1X1 2/20 0.32
DPP9 Q86TI2 1/20 0.32
CYP2D6 P10635 1/20 0.32
IRAK4 Q9NWZ3 1/20 0.30
HTT P42858 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
SCHEMBL855182 0.85 HTR2A (0.39) HTR2AHTR2CHTR2BHTT
SCHEMBL19357994 0.68 CTSL (0.34) HTT
SCHEMBL19563045 0.64 HTT (0.41) HTR2AHTR2CHTR2BCYP2D6HTT
SCHEMBL855168 0.64 ADRB1 (0.35) HTT
SCHEMBL16416286 0.63 HTT (0.31) HTR2AHTR2CHTR2BHTT
SCHEMBL28965698 0.63 HRH3 (0.37) HTR2AHTR2CHTR2B
SCHEMBL13185413 0.62 HRH4 (0.32) HTR2AHTR2CHTR2BIRAK4
SCHEMBL25343141 0.61 CHRNB2 (0.44) HTR2AHTR2CHTR2BDPP4FAP
SCHEMBL858789 0.61 ALDH1A1 (0.38) HTR2AHTR2CHTR2BHTT
SCHEMBL855219 0.61 LIMK1 (0.41) HTR2AHTR2CHTR2BHTT

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 HTR2A 636/4885HTR2C 565/4885HTR2B 333/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA HTR2A 660/4885HTR2C 542/4885HTR2B 364/4885

“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.