SCHEMBL753714

SCHEMBL753714

CC(C)(C(=O)O)C(c1ccccc1)c1cnc(Cl)c(Cl)c1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.44
OPRD1 P41143 1/20 0.44
KMT2A Q03164 1/20 0.44
NR3C1 P04150 12/20 0.40
S1PR2 O95136 2/20 0.37
S1PR4 O95977 2/20 0.37
S1PR3 Q99500 2/20 0.37
S1PR5 Q9H228 1/20 0.37
PGR P06401 3/20 0.37
AR P10275 3/20 0.37
RORC P51449 1/20 0.36
P2RX7 Q99572 1/20 0.35
ALDH1A1 P00352 1/20 0.35

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
SCHEMBL752588 0.87 KMT2A (0.43) OPRM1OPRD1KMT2ANR3C1S1PR2
SCHEMBL765493 0.86 NR3C1 (0.39) NR3C1PGRARRORC
SCHEMBL751911 0.84 RORC (0.43) KMT2ANR3C1RORCALDH1A1
SCHEMBL751636 0.80 NR3C1 (0.42) NR3C1PGRARALDH1A1
SCHEMBL2896278 0.78 NR3C1 (0.47) KMT2ANR3C1PGRAR
SCHEMBL764287 0.78 MAPK1 (0.42) KMT2AP2RX7ALDH1A1
SCHEMBL1548815 0.73 OPRM1 (0.42) OPRM1OPRD1KMT2AS1PR2S1PR4
SCHEMBL10198841 0.72 SLC6A2 (0.48) KMT2ANR3C1PGRAR
SCHEMBL753591 0.72 KMT2A (0.44) OPRM1OPRD1KMT2AS1PR2S1PR4
SCHEMBL1363138 0.72 NR3C1 (0.48) NR3C1

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-8222247-B2 Modulators of glucocorticoid receptor, AP-1, and/or NF-kappabeta activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-07-17 US disclosed
EP-2078015-B1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1 AND/OR NF-KAPPAB ACTIVITY AND USE THEREOF BRISTOL MYERS SQUIBB CO (US) 2012-03-21 EP disclosed
EP-2078015-B1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1 AND/OR NF-KAPPAB ACTIVITY AND USE THEREOF BRISTOL MYERS SQUIBB CO (US) 2012-03-21 EP disclosed
US-20100004219-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KAPPABETA ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2010-01-07 US disclosed
EP-2078015-A2 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1 AND/OR NF-KAPPAB ACTIVITY AND USE THEREOF Brystol-Myers Squibb Company (US) 2009-07-15 EP disclosed
WO-2008057859-A2 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-I AND/OR NF-KAPPAB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-15 WO disclosed
WO-2008057859-A2 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-I AND/OR NF-KAPPAB 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-20100004219-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KAPPABETA ACTIVITY AND USE THEREOF NR3C1, NFRKB, RELA OPRM1 349/4885OPRD1 697/4885KMT2A 3624/4885

“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.