Sugi Predict

Sugi Predict / Compounds / SCHEMBL13543809

SCHEMBL13543809

SCHEMBL13543809

Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(NS(C)(=O)=O)c2)CC1

nearest known ligand 0.79

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 11/20 0.79
▸ CCR5 P51681 10/20 0.78

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
SCHEMBL3524213 1.00 KCNH2 (0.79) KCNH2CCR5
SCHEMBL3523451 0.94 KCNH2 (0.83) KCNH2CCR5
SCHEMBL13543352 0.92 KCNH2 (0.81) KCNH2CCR5
SCHEMBL3528185 0.92 KCNH2 (0.81) KCNH2CCR5
SCHEMBL13545446 0.90 KCNH2 (0.77) KCNH2CCR5
Formic Acid SCHEMBL3526063 0.90 KCNH2 (0.77) KCNH2CCR5
SCHEMBL3531653 0.89 CCR5 (0.81) KCNH2CCR5
SCHEMBL13543779 0.89 CCR5 (0.81) KCNH2CCR5
SCHEMBL13543129 0.88 KCNH2 (1.00) KCNH2CCR5
SCHEMBL3527806 0.88 KCNH2 (1.00) KCNH2CCR5

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-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 — — US disclosed
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 — — US disclosed