SCHEMBL7679883

SCHEMBL7679883

CC1CCCN1C(=O)[C@@](C)(c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)N(C)C(=O)O

nearest known ligand 0.60

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
F2 P00734 17/20 0.60
F10 P00742 4/20 0.60
PRSS1 P07477 2/20 0.52
PRSS2 P07478 2/20 0.52
PRSS3 P35030 2/20 0.52
NQO2 P16083 2/20 0.47
KLK1 P06870 1/20 0.47
KLK5 Q9Y337 1/20 0.47
SLC22A2 O15244 1/20 0.47
PLG P00747 1/20 0.47
PLAT P00750 1/20 0.47
PROC P04070 1/20 0.47
HPN P05981 1/20 0.47
SLC47A2 Q86VL8 1/20 0.47
SLC47A1 Q96FL8 1/20 0.47
HDAC6 Q9UBN7 1/20 0.41

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
SCHEMBL2989502 0.88 F2 (0.74) F2F10PRSS1PRSS2PRSS3
Hydrochloric Acid SCHEMBL4445256 0.88 F2 (0.73) F2F10PRSS1PRSS2PRSS3
SCHEMBL7679895 0.86 F2 (0.78) F2F10PRSS1PRSS2PRSS3
SCHEMBL7679908 0.86 F2 (0.78) F2F10PRSS1PRSS2PRSS3
Hydrochloric Acid SCHEMBL7102654 0.86 F2 (0.77) F2F10PRSS1PRSS2PRSS3
Hydrochloric Acid SCHEMBL7096375 0.81 F2 (0.66) F2F10PRSS1PRSS2PRSS3
SCHEMBL4443589 0.79 F2 (0.67) F2F10PRSS1PRSS2PRSS3
Hydrochloric Acid SCHEMBL7488818 0.79 F2 (0.73) F2F10PRSS1PRSS2PRSS3
SCHEMBL7102462 0.78 F2 (0.59) F2F10PRSS1PRSS2PRSS3
Tanogitran SCHEMBL29456575 0.75 F2 (1.00) F2F10PRSS1PRSS2PRSS3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6451832-B2 E.G., 2-(AMINDINOPHENYLAMINOMETHYL)-1-METHYL-5-(1-(ETHOXY-CARBONYL-METHYLAMINO)-1 -(2,5-DIHYDROPYRROLOCARBONYL)-ETHYL)BENZIMIDAZOLE; ANTICOAGULANTS AND ANTITHROMBOLYTIC AGENTS BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-09-17 US claimed