SCHEMBL4418018

SCHEMBL4418018

O=C1NCCc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21

nearest known ligand 0.67

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MAOA P21397 11/20 0.67
MAOB P27338 11/20 0.67
PARP10 Q53GL7 2/20 0.53
PARP1 P09874 1/20 0.53
PARP11 Q9NR21 2/20 0.52
SRD5A1 P18405 1/20 0.49
GABRG2 P18507 1/20 0.48
GABRB3 P28472 1/20 0.48
GABRA5 P31644 1/20 0.48
KDM4E B2RXH2 1/20 0.48
HPGD P15428 1/20 0.48
PTPN1 P18031 2/20 0.48

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
SCHEMBL6440777 0.88 MAOB (0.63) MAOAMAOBSRD5A1PTPN1
SCHEMBL4418614 0.86 MAOB (0.65) MAOAMAOBPARP10PARP1PARP11
SCHEMBL4415080 0.84 MAOB (0.64) MAOAMAOBPARP10PARP1PARP11
SCHEMBL5638876 0.83 MAOB (0.86) MAOAMAOBSRD5A1
SCHEMBL4424278 0.82 GABRG2 (0.52) MAOAMAOBPARP10PARP11GABRG2
SCHEMBL3653440 0.82 MAOB (0.69) MAOAMAOBPARP11GABRG2GABRB3
SCHEMBL793156 0.79 PARP10 (0.77) PARP10PARP1PARP11
SCHEMBL4425403 0.79 MAOB (0.67) MAOAMAOBPARP10PARP11GABRG2
SCHEMBL6439949 0.78 MAOA (0.51) MAOAMAOBSRD5A1PTPN1
SCHEMBL22079515 0.77 MAOB (0.68) MAOAMAOBPTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1501804-B1 ISOQUINOLINE DERIVATIVES MAO-B INHIBITORS HOFFMANN LA ROCHE (CH) 2009-08-26 EP disclosed
EP-1501804-A1 ISOQUINOLINE DERIVATIVES MAO-B INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2005-02-02 EP disclosed
US-6818774-B2 2-(S)-(6-(4-FLUORO-BENZYLOXY)-3-OXO-3,4-DIHYDRO-1H-ISOQUINOLIN -2-YL)- PROPIONAMIDE FOR EXAMPLE; ALZHEIMER'S DISEASE OR SENILE DEMENTIA HOFFMAN-LA ROCHE INC. 2004-11-16 US disclosed
US-20030225122-A1 2-(S)-(6-(4-fluoro-benzyloxy)-3-oxo-3,4-dihydro-1H-isoquinolin -2-yl)- propionamide for example; Alzheimer's disease or senile dementia HOFFMANN-LA ROCHE INC. 2003-12-04 US disclosed
WO-2003091219-A1 ISOQUINOLINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-11-06 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-20030225122-A1 2-(S)-(6-(4-fluoro-benzyloxy)-3-oxo-3,4-dihydro-1H-isoquinolin -2-yl)- propionamide for example; Alzheimer's disease or senile dementia MAOB, MAOA, BACE2 MAOA 2/4885MAOB 1/4885PARP10 980/4885

“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.