SCHEMBL613008

SCHEMBL613008

COc1ccc2c(c1OC)CC(c1ccccc1)C=C2C#N

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACHE P22303 1/20 0.44
ALDH1A1 P00352 3/20 0.38
KDM4E B2RXH2 2/20 0.38
HPGD P15428 1/20 0.38
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA4 P22748 1/20 0.37
CA6 P23280 1/20 0.37
FPR2 P25090 1/20 0.37
IMPDH2 P12268 1/20 0.36
IMPDH1 P20839 1/20 0.36
MAOA P21397 1/20 0.34
MAOB P27338 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
USP8 P40818 1/20 0.34
USP7 Q93009 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
POLB P06746 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
SCHEMBL9802880 0.87 ACHE (0.41) ACHEALDH1A1KDM4EHPGDCA1
SCHEMBL7310836 0.79 ACHE (0.43) ACHEALDH1A1KDM4EHPGDCA1
Hydrochloric Acid SCHEMBL7310685 0.78 ACHE (0.42) ACHEALDH1A1KDM4EHPGDCA1
SCHEMBL7447203 0.71 ACHE (0.35) ACHEKDM4EMAOB
SCHEMBL7313225 0.70 ALDH1A1 (0.55) ACHEALDH1A1KDM4EHPGDNPC1
SCHEMBL694870 0.70 ACHE (0.38) ACHEALDH1A1KDM4EHPGDCA1
SCHEMBL10681803 0.70 KDM4E (0.46) ACHEALDH1A1KDM4EHPGDCA1
SCHEMBL610655 0.68 KDM4E (0.51) ACHEALDH1A1KDM4EHPGDCA1
SCHEMBL24227350 0.68 ACHE (0.62) ACHEALDH1A1KDM4EHPGDCA1
Hydrochloric Acid SCHEMBL7307142 0.67 ACHE (0.41) ACHEALDH1A1KDM4EHPGDCA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0474767-B1 DOPAMINE AGONISTS ABBOTT LAB (US) 1996-02-21 EP claimed
EP-0474767-A4 DOPAMINE AGONISTS 1992-07-08 EP claimed
EP-0474767-A1 DOPAMINE AGONISTS. ABBOTT LAB (US) 1992-03-18 EP claimed
WO-1990015056-A1 DOPAMINE AGONISTS ABBOTT LABORATORIES (US) 1990-12-13 WO claimed
US-9359303-B2 Octahydrobenzoisoquinoline modulators of dopamine receptors and uses therefor PURDUE RESEARCH FOUNDATION (US) 2016-06-07 US disclosed
EP-2421862-B1 OCTAHYDROBENZOISOQUINOLINE MODULATORS OF DOPAMINE RECEPTORS AND USES THEREFOR PURDUE RESEARCH FOUNDATION (US) 2014-06-11 EP disclosed
US-20120041018-A1 OCTAHYDROBENZOISOQUINOLINE MODULATORS OF DOPAMINE RECEPTORS AND USES THEREFOR PURDUE RESEARCH FOUNDATION (US) 2012-02-16 US disclosed
US-5621133-A PREPARING A 1-(3,4-DIALKOXYPHENYL),3-HYDROXYALKANE(C6-C12) BY EPOXIDIZING A HALO DERIVATIVE WITH A BASE FOLLOWED BY DECYCLICIZING WITH AN ORGANOMETALLIC COMPOUND IN A SOLVENT; NAPHTHYLENES, ISOCHROMENES AND ISOTHIOCHROMENES DENINNO MICHAEL P (US) 1997-04-15 US disclosed
US-5591884-A PROTECTED HYDROXYALKYLCATECHOL INTERMEDIATES ABBOTT LABORATORIES (US) 1997-01-07 US disclosed
WO-1996038435-A1 DOPAMINE AGONISTS ABBOTT LABORATORIES (US) 1996-12-05 WO disclosed
EP-0474767-B1 DOPAMINE AGONISTS ABBOTT LAB (US) 1996-02-21 EP disclosed
EP-0474767-A4 DOPAMINE AGONISTS 1992-07-08 EP disclosed
EP-0474767-A1 DOPAMINE AGONISTS. ABBOTT LAB (US) 1992-03-18 EP disclosed
WO-1990015056-A1 DOPAMINE AGONISTS ABBOTT LABORATORIES (US) 1990-12-13 WO disclosed
US-4963568-A TREATMENT OF PARKINSON*S DISEASE, CARDIOVASCULAR DISORDERS ABBOTT LABORATORIES (US) 1990-10-16 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 (1 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-20120041018-A1 OCTAHYDROBENZOISOQUINOLINE MODULATORS OF DOPAMINE RECEPTORS AND USES THEREFOR DBH, SLC6A3, SLC18A2 ACHE 1162/4885ALDH1A1 662/4885KDM4E 3343/4885

“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.