SCHEMBL5029640

SCHEMBL5029640

CNC(CC(Oc1ccccc1C)c1ccccc1)OC(=O)[C@H](O)c1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A2 P23975 6/20 0.50
CYP1A2 P05177 5/20 0.50
CYP3A4 P08684 5/20 0.50
CYP2D6 P10635 4/20 0.50
SLC6A4 P31645 4/20 0.50
TSHR P16473 3/20 0.50
SLC6A3 Q01959 3/20 0.50
CHRM1 P11229 2/20 0.50
ADRA2B P18089 2/20 0.50
HTR2A P28223 2/20 0.50
HTR2C P28335 2/20 0.50
HRH1 P35367 2/20 0.50
OPRM1 P35372 2/20 0.50
DRD3 P35462 2/20 0.50
OPRK1 P41145 2/20 0.50
HTR2B P41595 2/20 0.50
KCNH2 Q12809 2/20 0.50
KLF10 Q13118 2/20 0.50
HRH3 Q9Y5N1 2/20 0.50
KMT2A Q03164 2/20 0.50

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
SCHEMBL5403848 1.00 SLC6A2 (0.50) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
SCHEMBL4941291 0.81 SLC6A4 (0.47) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
SCHEMBL8502073 0.79 LMNA (0.41) SLC6A2CYP3A4CYP2D6SLC6A4SLC6A3
SCHEMBL9411489 0.75 SLC6A9 (0.47) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
SCHEMBL4106328 0.75 SLC6A2 (0.54) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
SCHEMBL7999771 0.74 SLC6A2 (0.57) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
Atomoxetine SCHEMBL4730438 0.74 SLC6A4 (0.78) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
Atomoxetine SCHEMBL4943829 0.74 SLC6A4 (0.78) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
Atomoxetine SCHEMBL10523421 0.74 SLC6A4 (0.78) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4
SCHEMBL5037911 0.74 SLC6A2 (0.36) SLC6A2CYP1A2CYP3A4CYP2D6SLC6A4

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
WO-2008026227-A2 A PROCESS FOR THE PREPARATION OF ATOMOXETINE HYDROCHLORIDE MATRIX LABORATORIES LTD (IN) 2008-03-06 WO disclosed
EP-0193405-B1 RACEMIZATION PROCESS ELI LILLY AND COMPANY (US) 1989-03-08 EP disclosed
US-4777291-A USING N-METHYL-3-(2-METHYLPHENOXY)-3-PHENYLPROPYLAMINE ELI LILLY AND COMPANY (US) 1988-10-11 US disclosed
EP-0193405-A1 Racemization process ELI LILLY AND COMPANY (US) 1986-09-03 EP disclosed