SCHEMBL3054041

SCHEMBL3054041

COc1ccc(C#N)c(CC#N)c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 1/20 0.50
MAOB P27338 1/20 0.45
AR P10275 3/20 0.43
PGR P06401 2/20 0.43
NPC1 O15118 3/20 0.43
RAB9A P51151 3/20 0.43
KDM4E B2RXH2 4/20 0.42
L3MBTL1 Q9Y468 3/20 0.42
ALDH1A1 P00352 3/20 0.42
GLA P06280 2/20 0.42
GAA P10253 2/20 0.42
MEN1 O00255 3/20 0.42
KMT2A Q03164 3/20 0.42
HSD17B10 Q99714 2/20 0.42
TP53 P04637 1/20 0.42
MAPK1 P28482 1/20 0.41
CASP1 P29466 1/20 0.41
CLK1 P49759 1/20 0.41
CASP7 P55210 1/20 0.41
TDP1 Q9NUW8 1/20 0.41

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
SCHEMBL1488919 0.86 NPC1 (0.43) NOS2MAOBARPGRNPC1
SCHEMBL13652097 0.84 NOS2 (0.51) NOS2MAOBARPGRNPC1
SCHEMBL11474043 0.83 APLNR (0.43) NPC1RAB9AALDH1A1GAAMEN1
SCHEMBL7663985 0.82 NOS2 (0.50) NOS2MAOBARPGRNPC1
SCHEMBL3045111 0.82 NOS2 (0.50) NOS2MAOBARPGRNPC1
SCHEMBL7366426 0.82 NOS2 (0.50) NOS2MAOBARPGRNPC1
SCHEMBL8176765 0.82 NOS2 (0.50) NOS2MAOBARPGRNPC1
SCHEMBL7366242 0.82 NOS2 (0.53) NOS2MAOBARPGRNPC1
SCHEMBL16313416 0.81 NOS2 (0.49) NOS2MAOBARPGRNPC1
SCHEMBL11825653 0.80 IDO1 (0.56) HSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2086963-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-16 EP disclosed
EP-2086963-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-16 EP disclosed
US-7772180-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
US-7772180-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
US-7772180-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
EP-2086963-A2 HEPATITIS C VIRUS INHIBITORS Brystol-Myers Squibb Company (US) 2009-08-12 EP disclosed
WO-2008060927-A2 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-22 WO disclosed
WO-2008060927-A2 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-22 WO disclosed
US-20080119461-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-20080119461-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-20080119461-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 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 (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-20080119461-A1 Hepatitis C Virus Inhibitors HAVCR2, HCCS, PYGL NOS2 2870/4885MAOB 476/4885AR 4624/4885

“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.