SCHEMBL4728525

SCHEMBL4728525

COc1cc(NC(C)CCCN)c2nc(N)ccc2c1

nearest known ligand 0.74

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOA P21397 8/20 0.70
MAOB P27338 8/20 0.70
KDM4E B2RXH2 4/20 0.70
CYP1A2 P05177 2/20 0.70
CASP1 P29466 2/20 0.70
ALDH1A1 P00352 2/20 0.70
ABCB11 O95342 1/20 0.70
ESR1 P03372 1/20 0.70
PGR P06401 1/20 0.70
ADRB2 P07550 1/20 0.70
CHRM2 P08172 1/20 0.70
ADRB1 P08588 1/20 0.70
HTR1A P08908 1/20 0.70
ADRA2A P08913 1/20 0.70
ADORA3 P0DMS8 1/20 0.70
NQO2 P16083 1/20 0.70
PTGS1 P23219 1/20 0.70
SLC6A2 P23975 1/20 0.70
PDE4A P27815 1/20 0.70
SLC6A4 P31645 1/20 0.70

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
Maleic Acid SCHEMBL11544714 0.91 MAOA (0.59) MAOAMAOBKDM4ECYP1A2CASP1
Fumaric Acid SCHEMBL11544718 0.91 MAOA (0.59) MAOAMAOBKDM4ECYP1A2CASP1
SCHEMBL4729708 0.86 MAOA (0.67) MAOAMAOBKDM4ECYP1A2CASP1
SCHEMBL5080647 0.85 MAOA (0.66) MAOAMAOBKDM4ECYP1A2CASP1
SCHEMBL5080641 0.84 MAOA (0.65) MAOAMAOBKDM4ECYP1A2CASP1
SCHEMBL6404703 0.82 MAOA (0.62) MAOAMAOBKDM4ECYP1A2CASP1
Primaquine SCHEMBL12599100 0.82 KDM4E (1.00) MAOAMAOBKDM4ECYP1A2CASP1
Primaquine SCHEMBL22208 0.82 KDM4E (1.00) MAOAMAOBKDM4ECYP1A2CASP1
Primaquine SCHEMBL22207 0.82 KDM4E (1.00) MAOAMAOBKDM4ECYP1A2CASP1
Primaquine SCHEMBL29409423 0.82 KDM4E (1.00) MAOAMAOBKDM4ECYP1A2CASP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008021210-A2 METHODS AND COMPOSITIONS FOR THE TREATMENT OF NEURODEGENERATIVE DISORDERS COMBINATORX, INCORPORATED (US) 2008-02-21 WO disclosed
US-20080044390-A1 Methods and compositions for the treatment of neurodegenerative disorders CHDI, INCORPORATED 2008-02-21 US disclosed
US-4167638-A Process for production of 8-NHR quinolines THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE ARMY (US) 1979-09-11 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-20080044390-A1 Methods and compositions for the treatment of neurodegenerative disorders HTT, SNCA, NLN MAOA 162/4885MAOB 123/4885KDM4E 3242/4885

“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.