SCHEMBL7699460

SCHEMBL7699460

O=C(NC[C@@H]1Cc2c(sc(NC3CCCCO3)c2C(=O)O)CN1)c1cc2ccccc2cc1O

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.48
RAB9A P51151 3/20 0.48
MAPT P10636 5/20 0.36
ALDH1A1 P00352 6/20 0.35
KDM4E B2RXH2 4/20 0.35
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
POLB P06746 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
GAA P10253 3/20 0.34
CASP1 P29466 1/20 0.34
CASP7 P55210 1/20 0.34
PBK Q96KB5 1/20 0.33
HPGD P15428 2/20 0.32
HSD17B10 Q99714 1/20 0.32
TDP1 Q9NUW8 2/20 0.32
MITF O75030 1/20 0.32
NCOA1 Q15788 1/20 0.32
NCOA3 Q9Y6Q9 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL7700382 0.89 ALDH1A1 (0.37) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7701502 0.87 HPGD (0.43) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7575384 0.86 POLB (0.36) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7698367 0.85 KDM4E (0.50) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7699527 0.85 KDM4E (0.50) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7520327 0.83 PTPN1 (0.43) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7582515 0.83 HPGD (0.37) NPC1RAB9AMAPTALDH1A1KDM4E
SCHEMBL7580060 0.79 HDAC1 (0.38) MAPTALDH1A1KDM4EMEN1KMT2A
SCHEMBL7564276 0.76 CYP1A2 (0.39) ALDH1A1KDM4EMEN1KMT2AGAA
SCHEMBL5844070 0.76 HPGD (0.39) NPC1RAB9AALDH1A1KDM4EMEN1

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
WO-2002004458-A1 MODULATORS OF PROTEIN TYROSINE PHOSPHATASES (PTPASES) NOVO NORDISK A/S (DK) 2002-01-17 WO claimed
WO-2002004458-A1 MODULATORS OF PROTEIN TYROSINE PHOSPHATASES (PTPASES) NOVO NORDISK A/S (DK) 2002-01-17 WO disclosed