SCHEMBL9944890

SCHEMBL9944890

CNc1cc(NCCCO)c(C(=O)N[C@H]2CC[C@H](C)CC2)cc1N

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 11/20 0.43
CNR1 P21554 5/20 0.43
RAB9A P51151 3/20 0.42
NPC1 O15118 2/20 0.42
TAS1R3 Q7RTX0 2/20 0.41
TAS1R1 Q7RTX1 2/20 0.41
TAS1R2 Q8TE23 2/20 0.41
HTR4 Q13639 2/20 0.37
S100A4 P26447 1/20 0.37
MAPK14 Q16539 1/20 0.36

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
SCHEMBL9947033 0.87 PTGES (0.46) CNR2CNR1HTR4S100A4MAPK14
SCHEMBL9946693 0.87 PTGES (0.46) CNR2CNR1HTR4S100A4MAPK14
SCHEMBL9944895 0.83 ALDH1A1 (0.42) CNR2CNR1RAB9ANPC1TAS1R3
SCHEMBL11992690 0.79 RAB9A (0.47) CNR2CNR1RAB9ANPC1TAS1R3
SCHEMBL9944937 0.78 PTGES (0.43) CNR2CNR1RAB9ANPC1
SCHEMBL9944733 0.78 RAB9A (0.42) CNR2CNR1RAB9ANPC1TAS1R3
SCHEMBL11992684 0.76 TAS1R3 (0.45) CNR2CNR1RAB9ANPC1TAS1R3
SCHEMBL9944913 0.74 RAB9A (0.43) CNR2CNR1RAB9ANPC1TAS1R3
SCHEMBL9944935 0.74 RAB9A (0.43) CNR2CNR1RAB9ANPC1TAS1R3
SCHEMBL9944904 0.73 RAB9A (0.44) CNR2CNR1RAB9ANPC1TAS1R3

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-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES CNR2 142/4885CNR1 66/4885RAB9A 1033/4885

“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.