SCHEMBL995498

SCHEMBL995498

O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1nccs1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.46
KDM4E B2RXH2 1/20 0.46
ABCC8 Q09428 1/20 0.43
KCNJ11 Q14654 1/20 0.43
CYP3A4 P08684 1/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
TSHR P16473 1/20 0.42
HIF1A Q16665 1/20 0.42
TXNRD1 Q16881 1/20 0.42
TXNRD3 Q86VQ6 1/20 0.42
TXNRD2 Q9NNW7 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
GAA P10253 1/20 0.41
IDH2 P48735 1/20 0.41
MASP2 O00187 1/20 0.41
F2 P00734 1/20 0.41
MAPK1 P28482 1/20 0.40
PARP14 Q460N5 1/20 0.40
LMNA P02545 1/20 0.40

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
SCHEMBL27987415 0.80 MAPT (0.45) ALDH1A1KDM4EABCC8KCNJ11HPGD
SCHEMBL995622 0.79 TSHR (0.49) ALDH1A1KDM4ECYP3A4TSHRGAA
SCHEMBL996621 0.77 GAA (0.49) ALDH1A1KDM4EABCC8KCNJ11CYP3A4
SCHEMBL996550 0.76 ALDH1A1 (0.47) ALDH1A1KDM4EABCC8KCNJ11CYP3A4
SCHEMBL996775 0.76 SYK (0.43) ALDH1A1KDM4EHPGDIDH2SCN9A
SCHEMBL18670146 0.76 NPSR1 (0.49) IDH2SCN9AEIF4E
SCHEMBL996995 0.75 EIF4E (0.44) ALDH1A1KDM4ECYP3A4HPGDALOX15
SCHEMBL1008844 0.75 MGAM (0.53) ALDH1A1TDP1GAALMNAMAPT
SCHEMBL995605 0.74 ALDH1A1 (0.45) ALDH1A1KDM4EABCC8KCNJ11CYP3A4
SCHEMBL995982 0.74 EIF4E (0.43) ALDH1A1KDM4ECYP3A4HPGDTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101273027-B The macrocyclic hcv inhibitors of hepatitis C virus JANSSEN R&D IRELAND (IE) 2015-12-02 CN disclosed
EP-1919898-B1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARM LTD (IE) 2011-01-26 EP disclosed
EP-1919898-B1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARM LTD (IE) 2011-01-26 EP disclosed
US-7666834-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2010-02-23 US disclosed
US-7666834-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2010-02-23 US disclosed
US-7666834-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2010-02-23 US disclosed
US-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus JANSSEN SCIENCES IRELAND UC (IE) 2009-04-23 US disclosed
US-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus JANSSEN SCIENCES IRELAND UC (IE) 2009-04-23 US disclosed
US-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus JANSSEN SCIENCES IRELAND UC (IE) 2009-04-23 US disclosed
CN-101273027-A Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARM LTD (IE) 2008-09-24 CN disclosed
EP-1919898-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS Tibotec Pharmaceuticals Ltd. (IE) 2008-05-14 EP disclosed
WO-2007014922-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014922-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 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-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus HCCS, CBR1, CYP2B6 ALDH1A1 2716/4885KDM4E 3456/4885ABCC8 1162/4885

“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.