SCHEMBL2066533

SCHEMBL2066533

O=C(CCCC(F)(F)F)c1ccc(Br)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 5/20 0.56
HDAC8 Q9BY41 5/20 0.56
GSK3B P49841 2/20 0.50
NPC1 O15118 2/20 0.50
RAB9A P51151 2/20 0.50
HSP90AA1 P07900 1/20 0.47
KCNH2 Q12809 1/20 0.47
HDAC3 O15379 2/20 0.47
HDAC4 P56524 2/20 0.47
HDAC7 Q8WUI4 2/20 0.47
HDAC2 Q92769 2/20 0.47
HDAC10 Q969S8 2/20 0.47
HDAC11 Q96DB2 2/20 0.47
HDAC6 Q9UBN7 2/20 0.47
HDAC9 Q9UKV0 2/20 0.47
HDAC5 Q9UQL6 2/20 0.47
CXCR3 P49682 1/20 0.46
MEN1 O00255 1/20 0.45
MAPT P10636 1/20 0.45
RECQL P46063 1/20 0.45

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
SCHEMBL2274229 0.89 GSK3B (0.53) HDAC1HDAC8GSK3BNPC1RAB9A
SCHEMBL133319 0.82 HDAC1 (0.75) HDAC1HDAC8GSK3BNPC1RAB9A
SCHEMBL23367935 0.82 KMT2A (0.55) GSK3BNPC1RAB9AMEN1MAPT
SCHEMBL15687545 0.81 TDP1 (0.64) HDAC1HDAC8NPC1RAB9AHDAC3
SCHEMBL5272209 0.81 HDAC1 (0.54) HDAC1HDAC8GSK3BNPC1RAB9A
SCHEMBL2626830 0.79 HDAC1 (0.61) HDAC1HDAC8GSK3BNPC1RAB9A
SCHEMBL2656508 0.78 CA1 (0.50) HDAC1NPC1RAB9AMEN1MAPT
SCHEMBL241664 0.78 GSK3B (0.70) HDAC1HDAC8GSK3BHSP90AA1KCNH2
SCHEMBL16098930 0.77 HDAC1 (0.62) HDAC1HDAC8GSK3BNPC1RAB9A
SCHEMBL22163776 0.77 GSK3B (0.57) HDAC1HDAC8GSK3BNPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2520570-A1 AMINOPYRIDINE COMPOUND Ube Industries, Ltd. (JP) 2012-11-07 EP disclosed
US-20120259123-A1 AMINOPYRIDINE COMPOUND UBE INDUSTRIES, LTD. (JP) 2012-10-11 US disclosed
EP-2245027-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2012-04-25 EP disclosed
US-8147818-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-03 US disclosed
US-8147818-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-03 US disclosed
US-8147818-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-03 US disclosed
EP-2245027-A1 HEPATITIS C VIRUS INHIBITORS Bristol-Myers Squibb Company (US) 2010-11-03 EP disclosed
WO-2009102633-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-20 WO disclosed
WO-2009102633-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-20 WO disclosed
US-20090202478-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-08-13 US disclosed
US-20090202478-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-08-13 US disclosed
US-20090202478-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-08-13 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-20090202478-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS HDAC1 2239/4885HDAC8 1638/4885GSK3B 519/4885
US-20120259123-A1 AMINOPYRIDINE COMPOUND PTGIS, QDPR, PTGIR HDAC1 2557/4885HDAC8 3651/4885GSK3B 3187/4885

“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.