SCHEMBL5962934

SCHEMBL5962934

COc1cc(C(=O)N2CCCC2CO)c([N+](=O)[O-])c(OC)c1C

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 2/20 0.44
ROCK2 O75116 1/20 0.43
PKM P14618 1/20 0.43
HCRTR1 O43613 6/20 0.41
HCRTR2 O43614 6/20 0.41
DRD2 P14416 2/20 0.41
TLR8 Q9NR97 1/20 0.39
TLR7 Q9NYK1 1/20 0.39
RAB9A P51151 2/20 0.38
LMNA P02545 1/20 0.38
MEN1 O00255 1/20 0.38
NPC1 O15118 1/20 0.38
KMT2A Q03164 1/20 0.38
ABCG2 Q9UNQ0 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
SCHEMBL5962824 0.92 PKM (0.53) TRPV1ROCK2PKMHCRTR1HCRTR2
SCHEMBL5962832 0.83 ROCK2 (0.46) TRPV1ROCK2HCRTR1HCRTR2TLR8
SCHEMBL5962794 0.82 SPHK2 (0.51) TRPV1ROCK2PKMHCRTR1HCRTR2
SCHEMBL14071789 0.82 KDM4E (0.50) TRPV1ROCK2HCRTR1HCRTR2TLR8
SCHEMBL4415353 0.82 KDM4E (0.50) TRPV1ROCK2HCRTR1HCRTR2TLR8
SCHEMBL5962928 0.81 LMNA (0.49) TRPV1ROCK2HCRTR1HCRTR2DRD2
SCHEMBL5962802 0.77 ROCK2 (0.45) TRPV1ROCK2HCRTR1HCRTR2DRD2
SCHEMBL29687727 0.77 KDM4E (0.45) TRPV1ROCK2HCRTR1HCRTR2TLR8
SCHEMBL20527195 0.76 TRPV1 (0.46) TRPV1ROCK2HCRTR1HCRTR2RAB9A
SCHEMBL20527192 0.76 TRPV1 (0.46) TRPV1ROCK2HCRTR1HCRTR2RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7067511-B2 Pyrrolobenzodiazepines SPIROGEN LIMITED (GB) 2006-06-27 US disclosed
US-7049311-B1 Pyrrolbenzodiazepines SPIROGEN LIMITED (GB) 2006-05-23 US disclosed
EP-1109812-B1 PYRROLOBENZODIAZEPINES SPIROGEN LTD (GB) 2005-05-04 EP disclosed
EP-1413582-A1 Dimeric pyrrolobenzodiazepines Spirogen Limited (GB) 2004-04-28 EP disclosed
US-20030120069-A1 Pyrrolobenzodiazepines SPIROGEN LIMITED (GB) 2003-06-26 US disclosed
EP-1193270-A2 Pyrrolobenzodiazepines Spirogen Limited (GB) 2002-04-03 EP disclosed
EP-1109812-A2 PYRROLOBENZODIAZEPINES Spirogen Limited (GB) 2001-06-27 EP disclosed
WO-2000012508-A2 PYRROLBENZODIAZEPINES SPIROGEN LIMITED (GB) 2000-03-09 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-20030120069-A1 Pyrrolobenzodiazepines CNR1, CBX2, CNR2 TRPV1 3319/4885ROCK2 2527/4885PKM 3354/4885

“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.