SCHEMBL4411970

SCHEMBL4411970

COc1cc(C(=O)N2CCCC2CO)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@H]2CO)cc1OC

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.45
ROCK2 O75116 1/20 0.42
TRPV1 Q8NER1 2/20 0.41
HCRTR1 O43613 2/20 0.41
HCRTR2 O43614 2/20 0.41
TLR8 Q9NR97 1/20 0.40
TLR7 Q9NYK1 1/20 0.40
HTT P42858 1/20 0.40
POLB P06746 1/20 0.40
ALDH1A1 P00352 1/20 0.39
CYP2D6 P10635 2/20 0.39
CYP2C19 P33261 1/20 0.39
NPC1 O15118 1/20 0.39
CYP3A4 P08684 1/20 0.39
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
MAPT P10636 1/20 0.38

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
SCHEMBL14071837 1.00 KDM4E (0.45) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL14071839 1.00 KDM4E (0.45) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL29687727 0.97 KDM4E (0.45) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL12859685 0.94 KDM4E (0.43) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL4415353 0.93 KDM4E (0.50) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL14071789 0.93 KDM4E (0.50) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL20527266 0.92 KDM4E (0.42) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL20527267 0.92 KDM4E (0.42) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL14072136 0.92 KDM4E (0.41) KDM4EROCK2TRPV1HCRTR1HCRTR2
SCHEMBL3931727 0.92 KDM4E (0.41) KDM4EROCK2TRPV1HCRTR1HCRTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1664049-B1 SYNTHESIS OF PROTECTED PYRROLOBENZODIAZEPINES SPIROGEN LTD (GB) 2009-12-23 EP disclosed
US-7429658-B2 Synthesis of protected pyrrolobenzodiazepines SPIROGEN LIMITED (GB) 2008-09-30 US disclosed
US-20060264622-A1 Synthesis of protected pyrrolobenzodiazepines SPIROGEN LIMITED (GB) 2006-11-23 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-20060264622-A1 Synthesis of protected pyrrolobenzodiazepines SBDS, DRD2, GRIN2D KDM4E 1423/4885ROCK2 3724/4885TRPV1 1211/4885

“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.