SCHEMBL995997

SCHEMBL995997

CC(C)c1cnc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
KDM4E B2RXH2 1/20 0.42
MAPK1 P28482 2/20 0.41
MAPT P10636 1/20 0.41
PDE2A O00408 1/20 0.41
GAA P10253 1/20 0.40
MEN1 O00255 1/20 0.40
PKM P14618 1/20 0.40
KMT2A Q03164 1/20 0.40
HPD P32754 1/20 0.38
CYP3A4 P08684 1/20 0.38
HPGD P15428 1/20 0.38
ALOX15 P16050 1/20 0.38
TSHR P16473 1/20 0.38
HIF1A Q16665 1/20 0.38
TXNRD1 Q16881 1/20 0.38
TXNRD3 Q86VQ6 1/20 0.38
TXNRD2 Q9NNW7 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
MASP2 O00187 1/20 0.37

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) ALDH1A1KDM4EMAPK1MAPTGAA
SCHEMBL996773 0.81 GAA (0.43) ALDH1A1KDM4EMAPK1MAPTGAA
SCHEMBL995628 0.80 FEN1 (0.44) ALDH1A1KDM4EMAPTPDE2APKM
SCHEMBL995605 0.77 ALDH1A1 (0.45) ALDH1A1KDM4EMAPK1MAPTGAA
SCHEMBL5835785 0.75 STAT3 (0.52) ALDH1A1MAPTMEN1PKMKMT2A
SCHEMBL996760 0.74 GAA (0.45) ALDH1A1KDM4EMAPK1MAPTGAA
SCHEMBL995498 0.74 ALDH1A1 (0.46) ALDH1A1KDM4EMAPK1MAPTGAA
SCHEMBL5835729 0.73 ALDH1A1 (0.51) ALDH1A1MAPTMEN1PKMKMT2A
SCHEMBL996621 0.73 GAA (0.49) ALDH1A1KDM4EMAPK1MAPTGAA
SCHEMBL23367934 0.72 PDE2A (0.44) ALDH1A1KDM4EMAPTPDE2AGAA

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 3456/4885MAPK1 689/4885

“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.