SCHEMBL754487

SCHEMBL754487

[2H]C([2H])([2H])Oc1ccc(C(C#N)C2(O)CCCCC2)cc1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC6A2 P23975 9/20 0.45
SLC6A4 P31645 8/20 0.45
SLC6A3 Q01959 6/20 0.45
LMNA P02545 1/20 0.45
CNR1 P21554 1/20 0.45
HTR2A P28223 1/20 0.45
HRH1 P35367 1/20 0.45
HRH3 Q9Y5N1 1/20 0.45
GAA P10253 2/20 0.37
CHRM2 P08172 1/20 0.34
CHRM1 P11229 1/20 0.34
OPRM1 P35372 1/20 0.33
ALDH1A1 P00352 1/20 0.33
TSHR P16473 1/20 0.33

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
SCHEMBL1671921 0.90 SLC6A2 (0.55) SLC6A2SLC6A4SLC6A3LMNACNR1
3-Methoxyphenylacetonitrile SCHEMBL3712618 0.81 SLC6A2 (0.49) SLC6A2SLC6A4SLC6A3LMNACNR1
SCHEMBL5421026 0.81 SLC6A2 (0.42) SLC6A2SLC6A4SLC6A3LMNACNR1
SCHEMBL17215125 0.80 SLC6A2 (0.41) SLC6A2SLC6A4SLC6A3LMNACNR1
SCHEMBL5815212 0.80 SLC6A2 (0.57) SLC6A2SLC6A4SLC6A3LMNACNR1
SCHEMBL13190007 0.79 SLC6A2 (0.39) SLC6A2SLC6A4SLC6A3LMNACNR1
SCHEMBL3714751 0.77 SLC6A2 (0.49) SLC6A2SLC6A4SLC6A3OPRM1ALDH1A1
SCHEMBL2640257 0.76 SLC6A2 (0.35) SLC6A2SLC6A4SLC6A3LMNACNR1
SCHEMBL10613993 0.76 SLC6A4 (0.50) SLC6A2SLC6A4SLC6A3OPRM1ALDH1A1
SCHEMBL4127265 0.76 TSHR (0.42) SLC6A2SLC6A4LMNACHRM2CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8138226-B2 Substituted phenethylamines with serotoninergic and/or norepinephrinergic activity AUSPEX PHARMACEUTICALS (US) 2012-03-20 US disclosed
US-20090312435-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY AUSPEX PHARMACEUTICALS, INC (US) 2009-12-17 US disclosed
US-20090023765-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2009-01-22 US disclosed
US-20090018207-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2009-01-15 US disclosed
US-7456317-B2 Deuterated venlafaxine derivatives; venlafaxine hydrochloride; pharmacokinetics; antiserotonine agents; drug abuse, drug dependence; monoamine neurotransmitters; for intravenous administration; tablet/capsule form AUSPEX PHARMACEUTICALS (US) 2008-11-25 US disclosed
US-20080234257-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY AUSPEX PHARMACEUTICALS, INC. (US) 2008-09-25 US disclosed
US-20070149622-A1 Deuterated venlafaxine derivatives formed by decyclization with formic acid; venlafaxine hydrochloride; pharmacokinetics; antiserotonine agents; drug abuse, drug dependence; monoamine neurotransmitters AUSPEX PHARMACEUTICALS, INC. (US) 2007-06-28 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-20090312435-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 SLC6A2 4/4885SLC6A4 1/4885SLC6A3 17/4885
US-20090018207-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 SLC6A2 4/4885SLC6A4 1/4885SLC6A3 17/4885
US-20070149622-A1 Deuterated venlafaxine derivatives formed by decyclization with formic acid; venlafaxine hydrochloride; pharmacokinetics; antiserotonine agents; drug abuse, drug dependence; monoamine neurotransmitters SLC6A4, HTR4, OPRK1 SLC6A2 8/4885SLC6A4 1/4885SLC6A3 6/4885
US-20090023765-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 SLC6A2 4/4885SLC6A4 1/4885SLC6A3 17/4885
US-20080234257-A1 SUBSTITUTED PHENETHYLAMINES WITH SEROTONINERGIC AND/OR NOREPINEPHRINERGIC ACTIVITY SLC6A4, HTR4, GPR34 SLC6A2 4/4885SLC6A4 1/4885SLC6A3 15/4885

“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.