SCHEMBL646981

SCHEMBL646981

C=CCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPKAPK2 P49137 1/20 0.36
SNCA P37840 1/20 0.36
MAPT P10636 3/20 0.35
NPC1 O15118 2/20 0.35
RAB9A P51151 2/20 0.35
CYP3A4 P08684 1/20 0.34
ALDH1A1 P00352 4/20 0.34
SMN1; SMN2 Q16637 3/20 0.33
GAA P10253 2/20 0.33
HSD17B10 Q99714 1/20 0.33
HTT P42858 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
SIRT2 Q8IXJ6 1/20 0.33
PARP1 P09874 1/20 0.33
HPGD P15428 1/20 0.33
MEN1 O00255 3/20 0.32
KMT2A Q03164 3/20 0.32
MAPK1 P28482 1/20 0.32

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
SCHEMBL50237 0.82 PARP1 (0.50) RAB9AALDH1A1SMN1; SMN2GAAHSD17B10
SCHEMBL1173615 0.81 KIF11 (0.51) RAB9AALDH1A1SMN1; SMN2GAAHSD17B10
SCHEMBL54140 0.79 GABRA1 (0.43) MAPTNPC1RAB9AALDH1A1SMN1; SMN2
SCHEMBL50743 0.79 PARP1 (0.46) MAPTRAB9AALDH1A1SMN1; SMN2HSD17B10
SCHEMBL13965805 0.78 CCNA2 (0.36) MAPTRAB9AALDH1A1SMN1; SMN2GAA
SCHEMBL13286195 0.78 KIF11 (0.41) MAPTNPC1RAB9AALDH1A1SMN1; SMN2
SCHEMBL18661421 0.78 CHEK2 (0.42) MAPKAPK2MAPTRAB9AALDH1A1SMN1; SMN2
SCHEMBL14435397 0.78 CCNA2 (0.38) MAPTRAB9AALDH1A1SMN1; SMN2GAA
SCHEMBL5283403 0.75 PARP1 (0.44) RAB9AALDH1A1SMN1; SMN2NPSR1PARP1
SCHEMBL27711877 0.74 KDM4E (0.44) MAPTALDH1A1GAAHSD17B10HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8431568-B2 Aromatic heterocyclic fused indolobenzadiazepine HCV NS5B inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-30 US disclosed
EP-2280978-B1 PYRROLIDINE FUSED INDOLOBENZADIAZEPINE HCV NS5B INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2013-04-24 EP disclosed
US-8119628-B2 Pyrrolidine fused indolobenzadiazepine HCV NS5B inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-02-21 US disclosed
EP-2278977-B1 AROMATIC HETEROCYCLIC FUSED INDOLOBENZADIAZEPINE HCV NS5B INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2011-11-02 EP disclosed
EP-2280978-A1 PYRROLIDINE FUSED INDOLOBENZADIAZEPINE HCV NS5B INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 EP disclosed
EP-2278977-A1 AROMATIC HETEROCYCLIC FUSED INDOLOBENZADIAZEPINE HCV NS5B INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-02 EP disclosed
US-20110020276-A1 Pyrrolidine Fused Indolobenzadiazepine HCV NS5B Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2011-01-27 US disclosed
US-20110014154-A1 Aromatic Heterocyclic Fused Indolobenzadiazepine HCV NS5B Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2011-01-20 US disclosed
WO-2009120650-A1 AROMATIC HETEROCYCLIC FUSED INDOLOBENZADIAZEPINE HCV NS5B INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-01 WO disclosed
WO-2009120733-A1 PYRROLIDINE FUSED INDOLOBENZADIAZEPINE HCV NS5B INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-01 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 (2 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-20110014154-A1 Aromatic Heterocyclic Fused Indolobenzadiazepine HCV NS5B Inhibitors HAVCR2, NSD2, ZC3HAV1 MAPKAPK2 3383/4885SNCA 1998/4885MAPT 3277/4885
US-20110020276-A1 Pyrrolidine Fused Indolobenzadiazepine HCV NS5B Inhibitors NSD2, EIF2AK2, ZC3HAV1 MAPKAPK2 2534/4885SNCA 1379/4885MAPT 3461/4885

“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.