SCHEMBL9944940

SCHEMBL9944940

CNc1cc(N(C)Cc2nc(C)n[nH]2)c(C(=O)N[C@H]2CC[C@H](C)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 4/20 0.36
NPC1 O15118 3/20 0.36
ALDH1A1 P00352 1/20 0.35
TAS1R3 Q7RTX0 1/20 0.34
TAS1R1 Q7RTX1 1/20 0.34
TAS1R2 Q8TE23 1/20 0.34
ADORA2A P29274 1/20 0.33
ADORA1 P30542 1/20 0.33
CD38 P28907 1/20 0.33
HPGD P15428 1/20 0.32
PTGES O14684 2/20 0.32
TP53 P04637 1/20 0.32

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
SCHEMBL9944938 0.84 ALDH1A1 (0.36) RAB9ANPC1ALDH1A1TAS1R3TAS1R1
SCHEMBL9944984 0.81 MAPT (0.40) RAB9ANPC1ALDH1A1
SCHEMBL9945001 0.80
SCHEMBL9944896 0.80 PTGES (0.41) RAB9ANPC1ALDH1A1PTGES
SCHEMBL9944783 0.80 ALDH1A1 (0.40) RAB9ANPC1ALDH1A1TAS1R3TAS1R1
SCHEMBL9944785 0.80 ALDH1A1 (0.40) RAB9ANPC1ALDH1A1TAS1R3TAS1R1
SCHEMBL9944780 0.80 CNR2 (0.46) ALDH1A1HPGDPTGES
SCHEMBL9944927 0.79 ALDH1A1 (0.40) RAB9ANPC1ALDH1A1TAS1R3TAS1R1
SCHEMBL9944933 0.79 ALDH1A1 (0.40) RAB9ANPC1ALDH1A1TAS1R3TAS1R1
SCHEMBL9944779 0.79 ALDH1A1 (0.40) RAB9ANPC1ALDH1A1TAS1R3TAS1R1

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 RAB9A 1033/4885NPC1 1695/4885ALDH1A1 126/4885

“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.