SCHEMBL9944952

SCHEMBL9944952

CNc1cc(N2CCC(C(C)(C)O)CC2)c(C(=O)N[C@H]2CC[C@H](C)CC2)cc1N

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 3/20 0.41
RAB9A P51151 3/20 0.41
TAS1R3 Q7RTX0 1/20 0.38
TAS1R1 Q7RTX1 1/20 0.38
TAS1R2 Q8TE23 1/20 0.38
HPGDS O60760 11/20 0.37
IRAK4 Q9NWZ3 3/20 0.36
KDM4E B2RXH2 2/20 0.36
ALDH1A1 P00352 1/20 0.36
MAPT P10636 1/20 0.36
HPGD P15428 1/20 0.36
POLB P06746 1/20 0.35
GAA P10253 1/20 0.35
NR4A1 P22736 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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
SCHEMBL16300080 0.90 PTGES (0.43) HPGDSIRAK4
SCHEMBL9944826 0.88 RAB9A (0.41) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944913 0.87 RAB9A (0.43) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944740 0.85 RAB9A (0.41) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944951 0.85 POLB (0.42) NPC1RAB9AALDH1A1MAPTPOLB
SCHEMBL9945029 0.85 NPC1 (0.40) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944950 0.85 RAB9A (0.40) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944987 0.85 ALDH1A1 (0.44) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944932 0.84 RAB9A (0.40) NPC1RAB9ATAS1R3TAS1R1TAS1R2
SCHEMBL9944888 0.84 RAB9A (0.40) NPC1RAB9ATAS1R3TAS1R1TAS1R2

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 NPC1 1695/4885RAB9A 1033/4885TAS1R3 3490/4885

“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.