SCHEMBL4546455

SCHEMBL4546455

Nc1ccc(CO)nc1N

nearest known ligand 0.50

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CCR1 P32246 1/20 0.50
ADORA2A P29274 1/20 0.39
PIK3CA P42336 1/20 0.33
PI4KA P42356 1/20 0.33
PI4KB Q9UBF8 1/20 0.33
S1PR4 O95977 1/20 0.32
ROCK1 Q13464 1/20 0.31
CLK4 Q9HAZ1 1/20 0.31
USP7 Q93009 1/20 0.30

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
SCHEMBL26674917 0.77 CCR1 (0.46) CCR1ADORA2APIK3CAPI4KAPI4KB
SCHEMBL15819692 0.76
SCHEMBL10399548 0.76 NOS3 (0.39)
SCHEMBL4546463 0.74 CCR1 (0.43) CCR1ADORA2A
SCHEMBL11839089 0.73 NOS2 (0.42) ADORA2A
SCHEMBL4903480 0.73 CCR1 (0.42) CCR1ADORA2A
SCHEMBL510606 0.73 CCR1 (0.42) CCR1ADORA2APIK3CAPI4KAPI4KB
SCHEMBL511107 0.73 CCR1 (0.42) CCR1ADORA2A
SCHEMBL4546456 0.70 ALDH1A1 (0.40) CCR1
SCHEMBL8588461 0.69 CCR1 (0.63) CCR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8637502-B2 2,3,4,5-tetrahydro-benzo{B}{1,4}diazepine-comprising compounds of formula(III) for treating pain Purde Pharma L.P. (US) 2014-01-28 US disclosed
US-20120108575-A1 HETEROCYCLIC-SUBSTITUTED PIPERIDINE COMPOUNDS AND THE USES THEREOF SHIONOGI & CO., LTD. (JP) 2012-05-03 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-20120108575-A1 HETEROCYCLIC-SUBSTITUTED PIPERIDINE COMPOUNDS AND THE USES THEREOF TRPV1, P2RX4, TRPA1 CCR1 1016/4885ADORA2A 399/4885PIK3CA 2000/4885

“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.