SCHEMBL4345333

SCHEMBL4345333

COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1

nearest known ligand 0.83

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOA P21397 15/20 0.83
MAOB P27338 15/20 0.83
ESR1 P03372 2/20 0.78
PGR P06401 2/20 0.78
HTR1A P08908 2/20 0.78
PTGS1 P23219 2/20 0.78
SLC6A2 P23975 2/20 0.78
SLC6A4 P31645 2/20 0.78
OPRM1 P35372 2/20 0.78
SLC6A3 Q01959 2/20 0.78
DRD1 P21728 1/20 0.78
DRD3 P35462 1/20 0.78
GSK3B P49841 1/20 0.76
PRKD3 O94806 2/20 0.62
PRKCG P05129 2/20 0.62
PRKCB P05771 2/20 0.62
PRKCA P17252 2/20 0.62
PRKCH P24723 2/20 0.62
PRKCI P41743 2/20 0.62
PRKCE Q02156 2/20 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
Succinic Acid SCHEMBL1650306 0.94 MAOA (0.74) MAOAMAOBESR1PGRHTR1A
SCHEMBL11071680 0.90 MAOA (0.68) MAOAMAOBESR1PGRHTR1A
SCHEMBL11067781 0.90 GSK3B (0.74) MAOAMAOBESR1PGRHTR1A
SCHEMBL14424694 0.90 ESR1 (0.68) MAOAMAOBESR1PGRHTR1A
SCHEMBL14424683 0.89 MAOA (0.67) MAOAMAOBESR1PGRHTR1A
Tafenoquine SCHEMBL347388 0.88 ESR1 (1.00) MAOAMAOBESR1PGRHTR1A
Tafenoquine SCHEMBL29575330 0.88 ESR1 (1.00) MAOAMAOBESR1PGRHTR1A
Tafenoquine SCHEMBL31160547 0.88 ESR1 (1.00) MAOAMAOBESR1PGRHTR1A
Tafenoquine SCHEMBL29450724 0.88 ESR1 (1.00) MAOAMAOBESR1PGRHTR1A
Tafenoquine SCHEMBL5426820 0.87 ESR1 (0.98) MAOAMAOBESR1PGRHTR1A

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-4431807-A PARASITICIDES; MALARIA; TISSUE AND BLOOD DISORDERS THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE ARMY (US) 1984-02-14 US claimed
US-8809368-B2 Compounds affecting gap junction activity KANSAS STATE UNIVERSITY RESEARCH FOUNDATION (US) 2014-08-19 US disclosed
US-20090143425-A1 COMPOUNDS AFFECTING GAP JUNCTION ACTIVITY KANSAS STATE UNIVERSITY RESEARCH FOUNDATION (US) 2009-06-04 US disclosed
US-20070179123-A1 Methods and compositions for treating diseases associated with pathogenic proteins CHIANG PETER K 2007-08-02 US disclosed
US-20070179123-A1 Methods and compositions for treating diseases associated with pathogenic proteins CHIANG PETER K 2007-08-02 US disclosed
US-4431807-A PARASITICIDES; MALARIA; TISSUE AND BLOOD DISORDERS THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE ARMY (US) 1984-02-14 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 (2 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-20090143425-A1 COMPOUNDS AFFECTING GAP JUNCTION ACTIVITY GJB2, GJA1, GAP43 MAOA 3264/4885MAOB 2839/4885ESR1 4138/4885
US-20070179123-A1 Methods and compositions for treating diseases associated with pathogenic proteins PRNP, APP, PSEN1 MAOA 1666/4885MAOB 1689/4885ESR1 1817/4885

“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.