SCHEMBL2106830

SCHEMBL2106830

O=c1c(-c2ccc(O)cc2)coc2cc(OCCN3CCNCC3)ccc12

nearest known ligand 0.72

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.71
ALDH2 P05091 14/20 0.70
MAOA P21397 7/20 0.70
MAOB P27338 7/20 0.70
PDK1 Q15118 1/20 0.68
PDK2 Q15119 1/20 0.68
XDH P47989 1/20 0.62

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
SCHEMBL25217032 0.90 PDK1 (0.80) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL20576200 0.90 HRH3 (0.71) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL25651979 0.90 HRH3 (0.73) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL16147916 0.90 HRH3 (0.88) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL25222792 0.90 HRH3 (0.71) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL25261593 0.87 HRH3 (0.66) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL25225774 0.85 PDK1 (0.72) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL737431 0.84 HRH3 (0.81) HRH3ALDH2PDK1PDK2
SCHEMBL3665418 0.83 PDK1 (0.65) HRH3ALDH2MAOAMAOBPDK1
SCHEMBL2108495 0.83 PDK1 (0.65) HRH3ALDH2MAOAMAOBPDK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2231149-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS CV Therapeutics Inc. (US) 2010-09-29 EP claimed
US-20090209533-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION AMYGDALA NEUROSCIENCES, INC. 2009-08-20 US claimed
US-20090124672-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS AMYGDALA NEUROSCIENCES, INC. 2009-05-14 US claimed
WO-2009061924-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS CV THERAPEUTICS, INC. (US) 2009-05-14 WO claimed
EP-2046769-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2009-04-15 EP claimed
US-20080032995-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF DRUG ADDICTION AMYGDALA NEUROSCIENCES, INC. 2008-02-07 US claimed
WO-2008014497-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2008-01-31 WO claimed
US-8158810-B2 ALDH-2 inhibitors in the treatment of addiction GILEAD SCIENCES, INC. (US) 2012-04-17 US disclosed
EP-2254878-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION Gilead Palo Alto, Inc. (US) 2010-12-01 EP disclosed
EP-2231149-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS CV Therapeutics Inc. (US) 2010-09-29 EP disclosed
US-20090209533-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION AMYGDALA NEUROSCIENCES, INC. 2009-08-20 US disclosed
WO-2009094028-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2009-07-30 WO disclosed
US-20090124672-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS AMYGDALA NEUROSCIENCES, INC. 2009-05-14 US disclosed
WO-2009061924-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS CV THERAPEUTICS, INC. (US) 2009-05-14 WO disclosed
EP-2046769-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2009-04-15 EP disclosed
US-20080207610-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION AMYGDALA NEUROSCIENCES, INC. 2008-08-28 US disclosed
US-20080032995-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF DRUG ADDICTION AMYGDALA NEUROSCIENCES, INC. 2008-02-07 US disclosed
WO-2008014497-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2008-01-31 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 (4 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-20080207610-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION ALDH1A1, ADH1A, ALDH3A1 HRH3 2871/4885ALDH2 5/4885MAOA 62/4885
US-20090209533-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION ALDH1A1, ADH1A, ALDH3A1 HRH3 2871/4885ALDH2 5/4885MAOA 62/4885
US-20080032995-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF DRUG ADDICTION ALDH1A1, ADH1A, ALDH3A1 HRH3 2762/4885ALDH2 4/4885MAOA 62/4885
US-20090124672-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS ALDH2, ALDH1A2, ALDH1A1 HRH3 1757/4885ALDH2 1/4885MAOA 59/4885

“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.