SCHEMBL10117913

SCHEMBL10117913

CCCN(C(=O)OC(C)(C)C)[C@H](C)c1nc(-c2ccc(Br)cc2)c[nH]1

nearest known ligand 0.33

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 2/20 0.33
ALPL P05186 1/20 0.32
FPR2 P25090 3/20 0.31
TSPO P30536 1/20 0.31
SSTR4 P31391 1/20 0.31
ALDH1A1 P00352 1/20 0.30
HTT P42858 1/20 0.30
PAX8 Q06710 1/20 0.30

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
SCHEMBL10182576 0.84 AAK1 (0.37) AAK1ALPLPAX8
SCHEMBL19334050 0.84 SSTR4 (0.33) AAK1SSTR4
SCHEMBL18731533 0.79 SSTR4 (0.39) TSPOSSTR4ALDH1A1HTTPAX8
SCHEMBL21334068 0.78 AAK1 (0.31) AAK1PAX8
SCHEMBL18829257 0.76 AAK1 (0.43) AAK1HTT
SCHEMBL16270845 0.75 HDAC1 (0.35) AAK1
SCHEMBL19333714 0.75 AAK1 (0.34) AAK1FPR2SSTR4
SCHEMBL18730955 0.74 SSTR4 (0.34) AAK1ALPLTSPOSSTR4ALDH1A1
SCHEMBL10182271 0.74 KMT2A (0.42) AAK1ALPLFPR2ALDH1A1
SCHEMBL2617383 0.74 KMT2A (0.42) AAK1ALPLFPR2ALDH1A1

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-2012087976-A2 NOVEL INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2012-06-28 WO disclosed