SCHEMBL8552781

SCHEMBL8552781

COC(=O)CC[C@H]1CC[C@H](NC(=O)c2sc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2C)CC1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
LMNA P02545 1/20 0.47
GAA P10253 1/20 0.47
HTT P42858 1/20 0.47
CHRM4 P08173 1/20 0.45
SMN1; SMN2 Q16637 4/20 0.44
KDM4E B2RXH2 1/20 0.44
ALDH1A1 P00352 1/20 0.44
HPGD P15428 1/20 0.44
MAPK1 P28482 1/20 0.44
ENPP2 Q13822 3/20 0.43
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
GRIN2B Q13224 5/20 0.42
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
FAAH O00519 1/20 0.40
CYP2C19 P33261 1/20 0.39

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
SCHEMBL8594128 0.80 SMN1; SMN2 (0.55) HTTSMN1; SMN2NPC1RAB9AGRIN2B
SCHEMBL8552717 0.78 LMNA (0.47) LMNAGAAHTTCHRM4SMN1; SMN2
SCHEMBL8552715 0.78 LMNA (0.47) LMNAGAAHTTCHRM4SMN1; SMN2
SCHEMBL28978045 0.78 HTT (0.68) HTTSMN1; SMN2NPC1RAB9AGRIN2B
SCHEMBL8549063 0.78 TSHR (0.53) GAAHTTSMN1; SMN2ALDH1A1HPGD
Bromide SCHEMBL8592755 0.77 LMNA (0.37) LMNAGAACHRM4KDM4EALDH1A1
SCHEMBL8553852 0.74 HTT (0.45) LMNAHTTSMN1; SMN2KDM4EALDH1A1
SCHEMBL7281136 0.72 HTT (0.65) HTTSMN1; SMN2NPC1RAB9AGRIN2B
SCHEMBL7282881 0.71 SMN1; SMN2 (0.60) HTTSMN1; SMN2NPC1RAB9AGRIN2B
SCHEMBL13274303 0.71 HTT (0.69) HTTSMN1; SMN2NPC1RAB9AGRIN2B

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
EP-0858457-A1 5-MEMBERED HETEROCYCLES, PHARMACEUTICAL AGENTS CONTAINING SAID COMPOUNDS AND THE USE THEREOF AND METHODS OF PRODUCING THEM Dr. Karl Thomae GmbH (DE) 1998-08-19 EP disclosed
WO-1997015567-A1 5-MEMBERED HETEROCYCLES, PHARMACEUTICAL AGENTS CONTAINING SAID COMPOUNDS AND THE USE THEREOF AND METHODS OF PRODUCING THEM DR. KARL THOMAE GMBH (DE) 1997-05-01 WO disclosed