SCHEMBL3587907

SCHEMBL3587907

CC(C)(CN)C(c1ccccc1)c1ccc2[nH]ncc2c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR3C1 P04150 2/20 0.51
DYRK3 O43781 1/20 0.44
CLK1 P49759 1/20 0.44
CLK2 P49760 1/20 0.44
CLK3 P49761 1/20 0.44
GSK3B P49841 1/20 0.44
CDK5 Q00535 1/20 0.44
DYRK1A Q13627 1/20 0.44
CDK5R1 Q15078 1/20 0.44
DYRK2 Q92630 1/20 0.44
CLK4 Q9HAZ1 1/20 0.44
DYRK1B Q9Y463 1/20 0.44
TRPA1 O75762 4/20 0.43
MAPK1 P28482 1/20 0.42
ROCK2 O75116 4/20 0.41
ROCK1 Q13464 3/20 0.41
KDM4E B2RXH2 1/20 0.41
MEN1 O00255 1/20 0.41
ALDH1A1 P00352 1/20 0.41
GAA P10253 1/20 0.41

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
SCHEMBL3587902 1.00 NR3C1 (0.51) NR3C1DYRK3CLK1CLK2CLK3
SCHEMBL3578328 0.80 NR3C1 (0.51) NR3C1DYRK3CLK1CLK2CLK3
SCHEMBL3578324 0.80 NR3C1 (0.51) NR3C1DYRK3CLK1CLK2CLK3
SCHEMBL1362269 0.80 NR3C1 (0.64) NR3C1DYRK3CLK1CLK2CLK3
SCHEMBL14196190 0.77 NR3C1 (0.49) NR3C1MAPK1ROCK2ROCK1CCNC
SCHEMBL3599882 0.76 NR3C1 (0.60) NR3C1MAPK1ROCK2ROCK1
SCHEMBL3589952 0.76 NR3C1 (0.60) NR3C1MAPK1ROCK2ROCK1
SCHEMBL3589960 0.76 NR3C1 (0.60) NR3C1MAPK1ROCK2ROCK1CCNC
SCHEMBL3589956 0.76 NR3C1 (0.60) NR3C1MAPK1ROCK2ROCK1
SCHEMBL9913404 0.76 NR3C1 (0.60) NR3C1MAPK1ROCK2ROCK1CCNC

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
US-8198311-B2 Modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-06-12 US disclosed
US-20100075961-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2010-03-25 US disclosed
EP-2099767-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF- B ACTIVITY AND USE THEREOF Brystol-Myers Squibb Company (US) 2009-09-16 EP disclosed
WO-2008057857-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-ϰB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-15 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 (1 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-20100075961-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF NFRKB, NR0B1, NFKB2 NR3C1 5/4885DYRK3 1615/4885CLK1 2318/4885

“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.