SCHEMBL754423

SCHEMBL754423

CC(C)(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC4 P56524 1/20 0.40
HDAC7 Q8WUI4 1/20 0.40
HDAC5 Q9UQL6 1/20 0.40
CES2 O00748 1/20 0.39
CES1 P23141 1/20 0.39
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
LMNA P02545 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP2C19 P33261 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
EPHX1 P07099 1/20 0.35
CNR2 P34972 1/20 0.34
MTOR P42345 1/20 0.34
KDM4E B2RXH2 1/20 0.34
HSD11B1 P28845 1/20 0.33
DPP4 P27487 1/20 0.33
DPP7 Q9UHL4 1/20 0.33
CYP26A1 O43174 1/20 0.33
OPRM1 P35372 1/20 0.32

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
SCHEMBL10331384 1.00 HDAC4 (0.40) HDAC4HDAC7HDAC5CES2CES1
SCHEMBL10331383 1.00 HDAC4 (0.40) HDAC4HDAC7HDAC5CES2CES1
SCHEMBL753573 0.88 HDAC4 (0.41) HDAC4HDAC7HDAC5CES2CES1
SCHEMBL14207656 0.88 HDAC4 (0.37) HDAC4HDAC7HDAC5CES2CES1
SCHEMBL10331380 0.85 NR3C1 (0.37) HDAC4CES2CES1MEN1KMT2A
SCHEMBL10201035 0.78 KCNQ2 (0.39) SMN1; SMN2DPP4DPP7OPRM1
SCHEMBL3137887 0.78 NR3C1 (0.57)
SCHEMBL753754 0.78 NR3C1 (0.58)
SCHEMBL757531 0.78 NR3C1 (0.57)
SCHEMBL753677 0.78 NR3C1 (0.57)

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 11 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
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
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
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
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
CN-101573356-A Modulators of glucocorticoid receptor, ap-1, and/or nf-kb activity and use thereof BRISTOL MYERS SQUIBB CO (US) 2009-11-04 CN 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

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 HDAC4 1051/4885HDAC7 590/4885HDAC5 767/4885

“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.