SCHEMBL868522

SCHEMBL868522

CC1(C)OB(c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)OC1(C)C

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 1/20 0.50
EIF2AK3 Q9NZJ5 9/20 0.49
NOTUM Q6P988 1/20 0.45
PIK3CD O00329 3/20 0.41
CYP3A4 P08684 3/20 0.41
PIK3CB P42338 3/20 0.41
PIK3CA P42336 2/20 0.41
AKT1 P31749 1/20 0.41
PIK3CG P48736 1/20 0.41
MAPK1 P28482 1/20 0.40
KMT2A Q03164 2/20 0.39
MEN1 O00255 1/20 0.39
CNR2 P34972 1/20 0.39
LMNA P02545 1/20 0.38
IDO1 P14902 1/20 0.37
TDO2 P48775 1/20 0.37

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
SCHEMBL23063812 0.81 CYP11B1 (0.51) ROCK1MAPK1LMNA
SCHEMBL29995958 0.81 CYP11B1 (0.51) ROCK1MAPK1LMNA
SCHEMBL30301910 0.81 ALDH1A1 (0.57) ROCK1EIF2AK3MAPK1LMNA
SCHEMBL19098411 0.81 ALDH1A1 (0.57) ROCK1EIF2AK3MAPK1LMNA
SCHEMBL1356690 0.78 ROCK1 (0.41) ROCK1NOTUM
SCHEMBL869455 0.78 EIF2AK3 (0.55) EIF2AK3NOTUMPIK3CDCYP3A4PIK3CB
SCHEMBL16156132 0.78 EIF2AK3 (0.58) EIF2AK3NOTUMPIK3CDCYP3A4PIK3CB
SCHEMBL12502368 0.77 NOTUM (0.43) ROCK1NOTUMCNR2LMNAIDO1
SCHEMBL4525414 0.77 NOTUM (0.56) NOTUMMAPK1KMT2AMEN1
SCHEMBL870385 0.77 RIPK1 (0.48) ROCK1EIF2AK3NOTUMKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2549868-B1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC (US) 2015-01-07 EP disclosed
US-8598156-B2 Chemical compounds GLAXOSMITHKLINE LLC (US) 2013-12-03 US disclosed
US-20130018038-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2013-01-17 US disclosed
US-20120077828-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2012-03-29 US 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-20130018038-A1 CHEMICAL COMPOUNDS BRCA1, IRS1, IGF1R ROCK1 111/4885EIF2AK3 16/4885NOTUM 2790/4885
US-20120077828-A1 CHEMICAL COMPOUNDS BRCA1, IRS1, IGF1R ROCK1 111/4885EIF2AK3 16/4885NOTUM 2790/4885

“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.