SCHEMBL4408331

SCHEMBL4408331

COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)N2CCCC2CO)cc1OC

nearest known ligand 0.47

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 16/20 0.47
HCRTR1 O43613 3/20 0.46
HCRTR2 O43614 3/20 0.46

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
SCHEMBL13594816 1.00 CHRM3 (0.47) CHRM3HCRTR1HCRTR2
SCHEMBL14071820 0.88 HCRTR1 (0.44) CHRM3HCRTR1HCRTR2
SCHEMBL5962971 0.87 HCRTR1 (0.38) CHRM3HCRTR1HCRTR2
SCHEMBL13594856 0.84 KMT2A (0.51) CHRM3HCRTR1HCRTR2
SCHEMBL4413990 0.83 ROCK2 (0.47) HCRTR1HCRTR2
SCHEMBL13594838 0.83 ROCK2 (0.47) HCRTR1HCRTR2
SCHEMBL21352645 0.82 HCRTR1 (0.41) CHRM3HCRTR1HCRTR2
SCHEMBL21352644 0.82 HCRTR1 (0.41) CHRM3HCRTR1HCRTR2
SCHEMBL5962804 0.81 HCRTR1 (0.42) HCRTR1HCRTR2
SCHEMBL5962846 0.80 EPHX2 (0.44) CHRM3

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 CHRM3 2901/4885HCRTR1 1486/4885HCRTR2 860/4885

“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.