SCHEMBL4517017

SCHEMBL4517017

Cc1cccc(-c2ccc(C3(C#N)CC3)cc2F)c1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 3/20 0.43
AKR1C2 P52895 3/20 0.43
PDE3B Q13370 1/20 0.40
PDE3A Q14432 1/20 0.40
AKR1B10 O60218 1/20 0.40
AKR1C4 P17516 1/20 0.40
AKR1C1 Q04828 1/20 0.40
OPRM1 P35372 2/20 0.38
CYP1A2 P05177 1/20 0.37
NPY5R Q15761 1/20 0.37
APP P05067 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
KMT2A Q03164 1/20 0.36
ALDH1A1 P00352 1/20 0.36
BACE1 P56817 1/20 0.35
MAOB P27338 1/20 0.35
AR P10275 1/20 0.35

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
SCHEMBL4504736 0.85 AKR1C3 (0.43) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1
SCHEMBL4503949 0.85 OPRM1 (0.47) AKR1C3AKR1C2PDE3BPDE3AAKR1B10
SCHEMBL4493375 0.84 APP (0.43) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1
SCHEMBL4505497 0.83 PRKCE (0.39) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1
SCHEMBL4507377 0.82 APP (0.47) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1
SCHEMBL4503491 0.81 AKR1C3 (0.46) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1
SCHEMBL4513372 0.81 AKR1C3 (0.49) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1
SCHEMBL4515335 0.81 OPRM1 (0.41) OPRM1CYP1A2APPCYP3A4CYP2C9
SCHEMBL23602035 0.80 OPRM1 (0.46) OPRM1KMT2AAR
SCHEMBL4495864 0.79 PRKCE (0.41) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090291988-A1 Reversible Inhibitors of Monoamine Oxidase A and B MERCK FROSST CANADA LTD. (CA) 2009-11-26 US claimed
EP-1893562-A1 REVERSIBLE INHIBITORS OF MONOAMINE OXIDASE A AND B Merck Frosst Canada Ltd. (CA) 2008-03-05 EP claimed
WO-2006133559-A1 REVERSIBLE INHIBITORS OF MONOAMINE OXIDASE A AND B MERCK FROSST CANADA LTD. (CA) 2006-12-21 WO claimed
US-20090291988-A1 Reversible Inhibitors of Monoamine Oxidase A and B MERCK FROSST CANADA LTD. (CA) 2009-11-26 US disclosed
EP-1893562-A1 REVERSIBLE INHIBITORS OF MONOAMINE OXIDASE A AND B Merck Frosst Canada Ltd. (CA) 2008-03-05 EP disclosed
WO-2006133559-A1 REVERSIBLE INHIBITORS OF MONOAMINE OXIDASE A AND B MERCK FROSST CANADA LTD. (CA) 2006-12-21 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 (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-20090291988-A1 Reversible Inhibitors of Monoamine Oxidase A and B MAOB, MAOA, XDH AKR1C3 306/4885AKR1C2 419/4885PDE3B 63/4885

“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.