SCHEMBL4438987

SCHEMBL4438987

CC(C)(N)CC(Oc1cccc2ccccc12)c1cccs1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A2 P23975 10/20 0.52
SLC6A4 P31645 10/20 0.52
SLC6A3 Q01959 8/20 0.52
HTR1A P08908 2/20 0.49
CYP2D6 P10635 2/20 0.49
MLNR O43193 1/20 0.49
CACNA1F O60840 1/20 0.49
CYP1A2 P05177 1/20 0.49
ADRB1 P08588 1/20 0.49
CYP3A4 P08684 1/20 0.49
GAA P10253 1/20 0.49
CYP2C9 P11712 1/20 0.49
DRD2 P14416 1/20 0.49
KCNE1 P15382 1/20 0.49
ADRA2B P18089 1/20 0.49
ADRA2C P18825 1/20 0.49
HTR2A P28223 1/20 0.49
HTR2C P28335 1/20 0.49
MC4R P32245 1/20 0.49
CYP2C19 P33261 1/20 0.49

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
Oxalic Acid SCHEMBL2486875 0.87 SLC6A2 (0.61) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
Oxalic Acid SCHEMBL1535366 0.87 SLC6A2 (0.61) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
Cadaverine Tartrate SCHEMBL5807971 0.85 SLC6A2 (0.56) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
SCHEMBL2450624 0.85 SLC6A2 (0.69) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
Maleic Acid SCHEMBL4620953 0.84 SLC6A2 (0.57) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
SCHEMBL3310373 0.84 CACNA2D1 (0.58) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
SCHEMBL3316415 0.84 CACNA2D1 (0.58) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
SCHEMBL4442636 0.84 CACNA2D1 (0.58) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
Phosphoric Acid SCHEMBL4452410 0.83 SLC6A2 (0.61) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6
SCHEMBL3344733 0.80 CACNA2D1 (0.54) SLC6A2SLC6A4SLC6A3HTR1ACYP2D6

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-2132192-A2 NOVEL PROCESS FOR PREPARATION OF DULOXETINE HYDROCHLORIDE Lupin Limited (IN) 2009-12-16 EP disclosed
WO-2008107911-A2 NOVEL PROCESS FOR PREPARATION OF DULOXETINE HYDROCHLORIDE LUPIN LIMITED (IN) 2008-09-12 WO disclosed