SCHEMBL3359634

SCHEMBL3359634

CNCC[C@H](Oc1cccc2ccccc12)c1ccsc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 13/20 1.00
SLC6A2 P23975 12/20 1.00
CACNA2D1 P54289 7/20 0.76
SLC6A3 Q01959 2/20 0.65
MLNR O43193 1/20 0.65
CACNA1F O60840 1/20 0.65
CYP1A2 P05177 1/20 0.65
ADRB1 P08588 1/20 0.65
CYP3A4 P08684 1/20 0.65
HTR1A P08908 1/20 0.65
GAA P10253 1/20 0.65
CYP2D6 P10635 1/20 0.65
CYP2C9 P11712 1/20 0.65
DRD2 P14416 1/20 0.65
KCNE1 P15382 1/20 0.65
ADRA2B P18089 1/20 0.65
ADRA2C P18825 1/20 0.65
HTR2A P28223 1/20 0.65
HTR2C P28335 1/20 0.65
MC4R P32245 1/20 0.65

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
SCHEMBL3967638 1.00 SLC6A4 (1.00) SLC6A4SLC6A2CACNA2D1SLC6A3MLNR
Hydrochloric Acid SCHEMBL4413256 0.99 SLC6A4 (0.98) SLC6A4SLC6A2CACNA2D1SLC6A3MLNR
Phosphoric Acid SCHEMBL3624 0.93 SLC6A4 (0.87) SLC6A4SLC6A2CACNA2D1SLC6A3MLNR
Oxalic Acid SCHEMBL3448 0.93 SLC6A4 (0.87) SLC6A4SLC6A2CACNA2D1SLC6A3MLNR
SCHEMBL20292549 0.87 CACNA2D1 (1.00) SLC6A4SLC6A2CACNA2D1
SCHEMBL20292572 0.87 CACNA2D1 (1.00) SLC6A4SLC6A2CACNA2D1
SCHEMBL20292510 0.87 CACNA2D1 (1.00) SLC6A4SLC6A2CACNA2D1
SCHEMBL20292511 0.87 CACNA2D1 (1.00) SLC6A4SLC6A2CACNA2D1
SCHEMBL20292593 0.87 CACNA2D1 (1.00) SLC6A4SLC6A2CACNA2D1
SCHEMBL20292538 0.87 CACNA2D1 (1.00) SLC6A4SLC6A2CACNA2D1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2089375-B1 A METHOD OF PURIFICATION OF (S)-N-METHYL-3-(1-NAPHTYLOXY)-3-(2-THIENYL) PROPYLAMINE HYDROCHLORIDE (DULOXETINE) ZENTIVA KS (CZ) 2013-07-31 EP disclosed
US-8362279-B2 Process for pure duloxetine hydrochloride MSN LABORATORIES LIMITED (IN) 2013-01-29 US disclosed
US-20100069649-A1 METHOD OF PURIFICATION OF (S)-N-METHYL-3-(1-NAPHTYLOXY)-3-(2-THIENYL) PROPYLAMINE HYDROCHLORIDE (DULOXETINE) ZENTIVA K.S. (CZ) 2010-03-18 US disclosed
US-20090012315-A1 Process for Pure Duloxetine Hydrochloride MSN LABORATORIES LIMITED (IN) 2009-01-08 US disclosed
US-20080207923-A1 Pure DNT-maleate and methods of preparation thereof TEVA PHARMACEUTICALS USA, INC. 2008-08-28 US disclosed
US-20080207923-A1 Pure DNT-maleate and methods of preparation thereof TEVA PHARMACEUTICALS USA, INC. 2008-08-28 US disclosed
WO-2007143065-A2 PROCESS FOR PREPARING DULOXETINE AND INTERMEDIATES THEREOF TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2007-12-13 WO disclosed
US-20070281989-A1 Process for preparing duloxetine and intermediates thereof TEVA PHARMACEUTICALS USA, INC. 2007-12-06 US disclosed
US-20070281989-A1 Process for preparing duloxetine and intermediates thereof TEVA PHARMACEUTICALS USA, INC. 2007-12-06 US disclosed
US-20050197503-A1 Process for the preparation of N-alkyl-N-methyl-3-hydroxy-3-(2-thienyl)-propylamines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-08 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080207923-A1 Pure DNT-maleate and methods of preparation thereof DNTT, NCDN, AANAT SLC6A4 6/4885SLC6A2 24/4885CACNA2D1 396/4885
US-20070281989-A1 Process for preparing duloxetine and intermediates thereof UGT1A4, CYP3A4, CYP4B1 SLC6A4 60/4885SLC6A2 105/4885CACNA2D1 3047/4885
US-20100069649-A1 METHOD OF PURIFICATION OF (S)-N-METHYL-3-(1-NAPHTYLOXY)-3-(2-THIENYL) PROPYLAMINE HYDROCHLORIDE (DULOXETINE) PNMT, SLC6A2, HTR7 SLC6A4 4/4885SLC6A2 2/4885CACNA2D1 507/4885
US-20050197503-A1 Process for the preparation of N-alkyl-N-methyl-3-hydroxy-3-(2-thienyl)-propylamines HNMT, PNMT, HRH4 SLC6A4 139/4885SLC6A2 465/4885CACNA2D1 2742/4885
US-20090012315-A1 Process for Pure Duloxetine Hydrochloride OPRK1, OPRM1, OPRD1 SLC6A4 5/4885SLC6A2 6/4885CACNA2D1 535/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.