SCHEMBL8834722

SCHEMBL8834722

O=C([C@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@H]1CN1CCCC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 15/20 0.40
NPC1 O15118 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
NFKB1 P19838 1/20 0.40
CYP2C19 P33261 1/20 0.40
OPRD1 P41143 1/20 0.40
HIF1A Q16665 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
BLM P54132 1/20 0.39
PMP22 Q01453 1/20 0.39
DRD4 P21917 1/20 0.39
SLC6A3 Q01959 1/20 0.39
TMEM97 Q5BJF2 1/20 0.39
SIGMAR1 Q99720 1/20 0.39
HRH3 Q9Y5N1 1/20 0.38
UTS2R Q9UKP6 1/20 0.37

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
SCHEMBL6623245 1.00 OPRK1 (0.40) OPRK1NPC1CYP1A2CYP3A4CYP2D6
SCHEMBL8900202 1.00 OPRK1 (0.40) OPRK1NPC1CYP1A2CYP3A4CYP2D6
SCHEMBL8901205 1.00 OPRK1 (0.40) OPRK1NPC1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL29878122 0.99 OPRK1 (0.41) OPRK1NPC1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL8900849 0.99 OPRK1 (0.41) OPRK1NPC1CYP1A2CYP3A4CYP2D6
SCHEMBL8564463 0.99 OPRK1 (0.41) OPRK1NPC1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL8901918 0.99 OPRK1 (0.41) OPRK1NPC1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL3405329 0.99 OPRK1 (0.41) OPRK1NPC1CYP1A2CYP3A4CYP2D6
SCHEMBL8562982 0.95 OPRK1 (0.39) OPRK1NPC1CYP1A2CYP3A4CYP2D6
SCHEMBL8558381 0.94 OPRK1 (0.40) OPRK1NPC1CYP1A2CYP3A4CYP2D6

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5679674-A ANALGESICS SANKYO COMPANY, LIMITED (JP) 1997-10-21 US claimed
EP-0657443-A1 OPTICALLY ACTIVE CARBOXAMIDE DERIVATIVE SANKYO COMPANY LIMITED (JP) 1995-06-14 EP claimed
US-5679674-A ANALGESICS SANKYO COMPANY, LIMITED (JP) 1997-10-21 US disclosed
EP-0657443-A1 OPTICALLY ACTIVE CARBOXAMIDE DERIVATIVE SANKYO COMPANY LIMITED (JP) 1995-06-14 EP disclosed