SCHEMBL998108

SCHEMBL998108

Cc1ccc(OBOc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.58
CYP3A4 P08684 1/20 0.58
ALDH1A1 P00352 10/20 0.51
LMNA P02545 5/20 0.51
MAPT P10636 3/20 0.51
S1PR4 O95977 1/20 0.51
MAPK1 P28482 1/20 0.51
KDM4E B2RXH2 3/20 0.49
GAA P10253 1/20 0.49
HPGD P15428 1/20 0.49
AGTR1 P30556 1/20 0.47
CYP1A2 P05177 1/20 0.46
CYP2D6 P10635 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
PKM P14618 1/20 0.46
MEN1 O00255 1/20 0.46

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
SCHEMBL9687621 0.83 TSHR (0.64) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL317536 0.81 ALDH1A1 (0.66) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL15858815 0.81 TSHR (0.56) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL15509277 0.80 TSHR (0.60) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL16540466 0.80 ALDH1A1 (0.55) TSHRALDH1A1LMNAMAPTMAPK1
SCHEMBL997361 0.79 ALDH1A1 (0.55) ALDH1A1MAPTMAPK1KDM4EHPGD
SCHEMBL11302992 0.79 TSHR (0.58) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL11225517 0.77 TSHR (0.56) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL8798256 0.77 TSHR (0.56) TSHRCYP3A4ALDH1A1LMNAMAPT
SCHEMBL2611830 0.77 ALDH1A1 (0.61) TSHRCYP3A4ALDH1A1LMNAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-20090105302-A1 Macrocylic Inhibitors of Hepatitis C Virus JANSSEN SCIENCES IRELAND UC (IE) 2009-04-23 US 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

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 TSHR 864/4885CYP3A4 51/4885ALDH1A1 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.