SCHEMBL10171882

SCHEMBL10171882

C[C@H]1[C@H](O)[C@@H](COP(=O)(NCCc2c[nH]c3ccccc23)OCc2ccccc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12

nearest known ligand 0.49

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ DCPS Q96C86 3/20 0.36
▸ TMPRSS2 O15393 1/20 0.34
▸ TACR1 P25103 2/20 0.32
▸ KDM4E B2RXH2 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ HINT1 P49773 1/20 0.31
▸ MAPT P10636 1/20 0.31
▸ INMT O95050 1/20 0.31

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
SCHEMBL882148 0.91 DCPS (0.42) DCPSTMPRSS2HINT1MAPTINMT
SCHEMBL882461 0.89 DCPS (0.35) DCPSTMPRSS2HINT1MAPT
SCHEMBL18697917 0.88 DCPS (0.35) DCPSTACR1KDM4EALDH1A1CYP3A4
SCHEMBL10184151 0.87 DCPS (0.36) DCPSTACR1ALDH1A1MAPTINMT
SCHEMBL14996130 0.87 DCPS (0.36) DCPSTACR1ALDH1A1MAPTINMT
SCHEMBL18697875 0.81 DCPS (0.42) DCPSHINT1INMT
SCHEMBL12465037 0.80 DCPS (0.35) DCPSALDH1A1HINT1MAPTINMT
SCHEMBL18214643 0.78 DCPS (0.34) DCPS
SCHEMBL10183545 0.78 DCPS (0.41) DCPSHINT1MAPTINMT
SCHEMBL18697904 0.76 TMPRSS2 (0.43) TMPRSS2

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
WO-2012039787-A1 2' -FLUORO SUBSTITUTED CARBA-NUCLEOSIDE ANALOGS FOR ANTIVIRAL TREATMENT GILEAD SCIENCES, INC. (US) 2012-03-29 — — WO disclosed
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