SCHEMBL5962896

SCHEMBL5962896

COC(=O)c1cc(OC)c(OCCCN)cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.51
HTT P42858 1/20 0.51
NPC1 O15118 1/20 0.49
CYP3A4 P08684 1/20 0.49
PKM P14618 2/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.46
CHEK1 O14757 1/20 0.46
LMNA P02545 4/20 0.45
MAPT P10636 1/20 0.45
KDM4E B2RXH2 1/20 0.44
CASP3 P42574 1/20 0.44
SENP8 Q96LD8 1/20 0.44
SENP7 Q9BQF6 1/20 0.44
SENP6 Q9GZR1 1/20 0.44
ALDH1A1 P00352 1/20 0.43

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
SCHEMBL25039321 1.00 POLB (0.51) POLBHTTNPC1CYP3A4PKM
SCHEMBL30232098 1.00 POLB (0.51) POLBHTTNPC1CYP3A4PKM
SCHEMBL28788962 0.94 POLB (0.52) POLBHTTNPC1CYP3A4PKM
SCHEMBL2149235 0.92 HTT (0.55) POLBHTTNPC1CYP3A4PKM
SCHEMBL14705129 0.92 HTT (0.55) POLBHTTNPC1CYP3A4PKM
SCHEMBL5964493 0.91 POLB (0.54) POLBHTTNPC1CYP3A4PKM
SCHEMBL1012270 0.89 POLB (0.52) POLBHTTNPC1CYP3A4PKM
SCHEMBL14418100 0.89 HTT (0.55) POLBHTTNPC1CYP3A4PKM
SCHEMBL28400061 0.89 POLB (0.52) POLBHTTNPC1CYP3A4PKM
SCHEMBL1011872 0.89 POLB (0.52) POLBHTTNPC1CYP3A4PKM

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 12 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
US-20040198722-A1 Collections of compounds SPIROGEN LIMITED (GB) 2004-10-07 US disclosed
US-6747144-B1 TREATING NEOPLASTIC DISEASES, ALZHEIMER'S DISEASE, BACTERIAL INFECTIONS, PARASITIC INFECTIONS OR VIRAL INFECTIONS SPIROGEN LIMITED (GB) 2004-06-08 US 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
EP-1107970-A2 COLLECTIONS OF COMPOUNDS Spirogen Limited (GB) 2001-06-20 EP disclosed
WO-2000012508-A2 PYRROLBENZODIAZEPINES SPIROGEN LIMITED (GB) 2000-03-09 WO disclosed
WO-2000012509-A2 COLLECTIONS OF COMPOUNDS 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 (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-20040198722-A1 Collections of compounds CBR3, H1-3, H1-0 POLB 2272/4885HTT 1969/4885NPC1 1790/4885
US-20030120069-A1 Pyrrolobenzodiazepines CNR1, CBX2, CNR2 POLB 720/4885HTT 955/4885NPC1 749/4885

“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.