SCHEMBL4331814

SCHEMBL4331814

NCC1COc2ccc3nccnc3c2O1

nearest known ligand 0.33

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 1/20 0.33
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
TSHR P16473 1/20 0.32
NFKB1 P19838 1/20 0.32
CYP2C19 P33261 1/20 0.32
CA2 P00918 1/20 0.32
ABCB11 O95342 1/20 0.32
ADRA2B P18089 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
AIMP2 Q13155 1/20 0.31
HTR1A P08908 1/20 0.30
ADRA1D P25100 1/20 0.30
ADRA1A P35348 1/20 0.30
ADRA1B P35368 1/20 0.30

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
SCHEMBL4538637 0.81 LTA4H (0.40) LTA4HCYP1A2CYP3A4MEN1KMT2A
SCHEMBL6199543 0.78 HTR1A (0.36) CA2HTR1A
SCHEMBL4336064 0.77 CA2 (0.32) LTA4HCA2HTR1AADRA1A
SCHEMBL4341944 0.74 HTR1A (0.33) CYP3A4CYP2C19CA2HTR1A
SCHEMBL6799604 0.73 HTR1A (0.34) CYP3A4CYP2C19CA2HTR1A
SCHEMBL5765990 0.73 LMNA (0.38) CYP3A4CYP2D6TSHRCYP2C19CA2
SCHEMBL4907152 0.71 HTR1A (0.55) CYP3A4CYP2C19HTR1A
SCHEMBL4197898 0.71 HTR1A (0.55) CYP3A4CYP2C19HTR1A
SCHEMBL6864820 0.70 DRD4 (0.45) MEN1KMT2AHTR1A
Hydrochloric Acid SCHEMBL5508210 0.70 HTR1A (0.54) CYP3A4CYP2C19HTR1A

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 40 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090042895-A1 Antidepressant Piperidine Derivatives of Heterocycle-Fused Benzodioxans WYETH (US) 2009-02-12 US disclosed
US-20090042874-A1 ANTIDEPRESSANT HETEROARYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2009-02-12 US disclosed
US-7479500-B2 Antidepressant piperidine derivatives of heterocyclefused benzodioxans WYETH (US) 2009-01-20 US disclosed
WO-2008150848-A1 ANTIDEPRESSANT HETEROARYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2008-12-11 WO disclosed
US-7419986-B2 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2008-09-02 US disclosed
US-7335666-B2 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2008-02-26 US disclosed
EP-1537122-B9 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH CORP (US) 2007-10-31 EP disclosed
EP-1537122-B1 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH CORP (US) 2007-08-22 EP disclosed
US-20070004702-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2007-01-04 US disclosed
US-20060293301-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2006-12-28 US disclosed
US-20040077652-A1 Treating obsessive compulsive disorder, panic attacks, sexual disorders, eating disorders, obesity, drug abuse and ethanol or cocaine dependence; anxiolytic agents WYETH 2004-04-22 US disclosed
WO-2004024733-A1 ANTIDEPRESSANT PIPERIDINE DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2004-03-25 WO disclosed
WO-2004024732-A1 ANTIDEPRESSANT CYCLOALKYLAMINE DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2004-03-25 WO disclosed
WO-2004024731-A1 ANTIDEPRESSANT ARYLPIPERAZINE DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2004-03-25 WO disclosed
WO-2004024730-A1 ANTIDEPRESSANT AZAHETEROCYCLYLMETHYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2004-03-25 WO disclosed
WO-2004024734-A1 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH (US) 2004-03-25 WO disclosed
EP-1381614-A2 ANTIDEPRESSANT AZAHETEROCYCLYLMETHYL DERIVATIVES OF 2,3-DIHYDRO-1,4-DIOXINO 2,3-f]QUINOXALINE Wyeth (US) 2004-01-21 EP disclosed
US-6617327-B2 For therapy of depression and other diseases such as obsessive compulsive disorder, panic attacks, generalized anxiety disorder, social anxiety disorder, sexual dysfunction, eating disorders, obesity, addictive disorders WYETH 2003-09-09 US disclosed
US-20020183329-A1 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1,4-dioxino[2,3-f]quinoxaline WYETH 2002-12-05 US disclosed
WO-2002088144-A2 ANTIDEPRESSANT AZAHETEROCYCLYLMETHYL DERIVATIVES OF 2,3-DIHYDRO-1,4-DIOXINO[2,3-f]QUINOXALINE WYETH (US) 2002-11-07 WO 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 (6 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-20060293301-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans CRH, HTR5A, DBH LTA4H 3013/4885CYP1A2 73/4885CYP3A4 285/4885
US-20040077652-A1 Treating obsessive compulsive disorder, panic attacks, sexual disorders, eating disorders, obesity, drug abuse and ethanol or cocaine dependence; anxiolytic agents OPRD1, DRD1, ADH1A LTA4H 4241/4885CYP1A2 331/4885CYP3A4 688/4885
US-20020183329-A1 Antidepressant azaheterocyclylmethyl derivatives of 2,3-dihydro-1,4-dioxino[2,3-f]quinoxaline OPRD1, OPRK1, DRD2 LTA4H 4248/4885CYP1A2 135/4885CYP3A4 675/4885
US-20090042874-A1 ANTIDEPRESSANT HETEROARYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS HTR5A, CRH, CYP17A1 LTA4H 3949/4885CYP1A2 61/4885CYP3A4 203/4885
US-20070004702-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans CRH, CYP19A1, HTR5A LTA4H 3273/4885CYP1A2 71/4885CYP3A4 235/4885
US-20090042895-A1 Antidepressant Piperidine Derivatives of Heterocycle-Fused Benzodioxans HTR5A, OPRD1, CRH LTA4H 3974/4885CYP1A2 140/4885CYP3A4 445/4885

“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.