SCHEMBL2274229

SCHEMBL2274229

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

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 3/20 0.53
HDAC1 Q13547 3/20 0.50
HDAC8 Q9BY41 3/20 0.50
HDAC3 O15379 1/20 0.50
HDAC4 P56524 1/20 0.50
HDAC7 Q8WUI4 1/20 0.50
HDAC2 Q92769 1/20 0.50
HDAC10 Q969S8 1/20 0.50
HDAC11 Q96DB2 1/20 0.50
HDAC6 Q9UBN7 1/20 0.50
HDAC9 Q9UKV0 1/20 0.50
HDAC5 Q9UQL6 1/20 0.50
KMT2A Q03164 4/20 0.47
MEN1 O00255 2/20 0.47
MAPT P10636 2/20 0.47
RECQL P46063 1/20 0.47
HSD11B1 P28845 1/20 0.46
HSP90AA1 P07900 1/20 0.46
KCNH2 Q12809 1/20 0.46
CES2 O00748 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
SCHEMBL2066533 0.89 HDAC1 (0.56) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL20134991 0.82 TP53 (0.48) KMT2AMAPTMMP1ALDH1A1LMNA
SCHEMBL2074096 0.82 NPC1 (0.64) KMT2AMEN1HSD11B1CES2CES1
SCHEMBL20474745 0.82 NPC1 (0.61) RECQLHSP90AA1KCNH2ALDH1A1POLB
SCHEMBL241664 0.81 GSK3B (0.70) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL12601653 0.81 GSK3B (0.53) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL30144823 0.81 MMP1 (0.62) GSK3BHDAC1HDAC8MAPTHSD11B1
SCHEMBL28422432 0.81 GSK3B (0.53) GSK3BKMT2AMEN1MAPTHSD11B1
SCHEMBL28417256 0.81 KMT2A (0.58) GSK3BHDAC1HDAC8HDAC3HDAC4
SCHEMBL22163776 0.80 GSK3B (0.57) GSK3BHDAC1HDAC8HDAC3HDAC4

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
CN-108707067-B Preparation method of 1-aryl-4, 4, 4-trifluoro-1-butanone compound 大连理工大学 2020-06-02 CN disclosed
EP-2601188-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-10-18 EP disclosed
US-8809548-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-08-19 US disclosed
US-8394968-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-03-12 US disclosed
EP-2398794-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2013-01-16 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-20110195044-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2011-08-11 US disclosed
US-20100215616-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-08-26 US 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 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-20100215616-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS GSK3B 519/4885HDAC1 2239/4885HDAC8 1638/4885
US-20090202478-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS GSK3B 519/4885HDAC1 2239/4885HDAC8 1638/4885
US-20110195044-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS GSK3B 519/4885HDAC1 2239/4885HDAC8 1638/4885

“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.