SCHEMBL845729

SCHEMBL845729

O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CC=CC1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.58
POLB P06746 1/20 0.53
APOBEC3A P31941 2/20 0.52
APOBEC3G Q9HC16 2/20 0.52
NPSR1 Q6W5P4 1/20 0.51
LMNA P02545 5/20 0.49
HPGD P15428 3/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
ALDH1A1 P00352 3/20 0.46
HTT P42858 2/20 0.46
ALOX12 P18054 1/20 0.46
ALOX15 P16050 1/20 0.45
ABL1 P00519 1/20 0.45
RIN1 Q13671 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
PKM P14618 1/20 0.42

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
SCHEMBL845181 0.89 MAPT (0.69) MAPTPOLBAPOBEC3AAPOBEC3GNPSR1
SCHEMBL845335 0.79 MAPT (0.57) MAPTPOLBAPOBEC3AAPOBEC3GNPSR1
SCHEMBL873200 0.79 RHOC (0.48) MAPTALDH1A1HTT
SCHEMBL845008 0.75 ALDH1A1 (0.54) MAPTPOLBNPSR1LMNAALDH1A1
SCHEMBL845592 0.75 KMT2A (0.64) MAPTPOLBAPOBEC3AAPOBEC3GNPSR1
SCHEMBL844996 0.74 CYP2C9 (0.50) LMNAALDH1A1HTT
SCHEMBL845257 0.74 TRPV1 (0.48) MAPTNPSR1ALDH1A1HTTTDP1
SCHEMBL845300 0.74 CYP2C9 (0.54) MAPTALDH1A1HTT
SCHEMBL845007 0.73 PABPC1 (0.49) LMNAALDH1A1HTT
SCHEMBL845350 0.73 MAPK1 (0.49) LMNAALDH1A1HTT

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-8143288-B2 Inhibitors of HCV replication BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed