SCHEMBL996773

SCHEMBL996773

CCc1cnc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.43
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
HPD P32754 1/20 0.40
MAPK1 P28482 2/20 0.40
CYP3A4 P08684 1/20 0.40
TSHR P16473 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
MAPT P10636 3/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
POLB P06746 1/20 0.38

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
SCHEMBL996550 0.84 ALDH1A1 (0.47) GAAKDM4EALDH1A1MAPK1CYP3A4
SCHEMBL996294 0.83 TSHR (0.44) GAAALDH1A1MAPK1CYP3A4TSHR
SCHEMBL995997 0.81 ALDH1A1 (0.42) GAAKDM4EALDH1A1HPDMAPK1
SCHEMBL996771 0.80 FEN1 (0.41) KDM4EALDH1A1MAPTRAB9A
SCHEMBL995982 0.77 EIF4E (0.43) GAAKDM4EALDH1A1HPDMAPK1
SCHEMBL996760 0.74 GAA (0.45) GAAKDM4EALDH1A1MAPK1CYP3A4
SCHEMBL16316334 0.74 ALDH1A1 (0.43) GAAKDM4EALDH1A1HPDMAPK1
SCHEMBL995498 0.74 ALDH1A1 (0.46) GAAKDM4EALDH1A1MAPK1CYP3A4
SCHEMBL996621 0.73 GAA (0.49) GAAKDM4EALDH1A1MAPK1CYP3A4
SCHEMBL13678600 0.72 MAPK1 (0.53) GAAKDM4EALDH1A1HPDMAPK1

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 GAA 4302/4885KDM4E 3456/4885ALDH1A1 2716/4885

“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.