SCHEMBL3285587

SCHEMBL3285587

O=C(CCCCCCCNc1ncc(-c2ccccc2)c(-c2ccccc2)n1)OC(=O)C(F)(F)F

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 6/20 0.53
PTGS2 P35354 1/20 0.39
NTRK1 P04629 1/20 0.39
SIRT5 Q9NXA8 1/20 0.39
HDAC3 O15379 4/20 0.38
HDAC1 Q13547 4/20 0.38
HDAC2 Q92769 4/20 0.38
HDAC6 Q9UBN7 4/20 0.38
HDAC4 P56524 3/20 0.38
HDAC7 Q8WUI4 3/20 0.38
HDAC10 Q969S8 3/20 0.38
HDAC11 Q96DB2 3/20 0.38
HDAC8 Q9BY41 3/20 0.38
HDAC9 Q9UKV0 3/20 0.38
HDAC5 Q9UQL6 3/20 0.38
EPHX2 P34913 1/20 0.36
FLT3 P36888 1/20 0.36
TYRO3 Q06418 1/20 0.36
MERTK Q12866 1/20 0.36
GAS6 Q14393 1/20 0.36

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
SCHEMBL3285324 1.00 ADORA1 (0.53) ADORA1PTGS2NTRK1SIRT5HDAC3
SCHEMBL3285586 1.00 ADORA1 (0.53) ADORA1PTGS2NTRK1SIRT5HDAC3
SCHEMBL3290831 0.88 ADORA1 (0.47) ADORA1PTGS2NTRK1SIRT5HDAC3
Trifluoroacetic Acid SCHEMBL3285320 0.85 ADORA1 (0.56) ADORA1PTGS2NTRK1SIRT5HDAC3
Trifluoroacetic Acid SCHEMBL3285583 0.85 ADORA1 (0.56) ADORA1PTGS2NTRK1SIRT5HDAC3
Trifluoroacetic Acid SCHEMBL3285581 0.85 ADORA1 (0.56) ADORA1PTGS2NTRK1SIRT5HDAC3
Trifluoroacetic Acid SCHEMBL3283875 0.85 ADORA1 (0.50) ADORA1PTGS2NTRK1SIRT5TDP1
Trifluoroacetic Acid SCHEMBL3290829 0.76 ADORA1 (0.50) ADORA1PTGS2NTRK1SIRT5EPHX2
SCHEMBL6496575 0.75 ALDH1A1 (0.41) HDAC1HDAC2ALDH1A1HPGD
SCHEMBL3286132 0.69 ADORA1 (0.47) ADORA1SIRT5HDAC3HDAC1HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7713988-B2 4,5-diphenyl-pyrimidinylamino substituted carboxylic acids, method for the production and use thereof as medicaments SANOFI-AVENTIS (FR) 2010-05-11 US disclosed
US-20090149487-A1 4,5-DIPHENYL-PYRIMIDINYLAMINO SUBSTITUTED CARBOXYLIC ACIDS, METHOD FOR THE PRODUCTION AND USE THEREOF AS MEDICAMENTS SANOFI-AVENTIS (FR) 2009-06-11 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-20090149487-A1 4,5-DIPHENYL-PYRIMIDINYLAMINO SUBSTITUTED CARBOXYLIC ACIDS, METHOD FOR THE PRODUCTION AND USE THEREOF AS MEDICAMENTS GPR119, DPP4, SLC5A1 ADORA1 478/4885PTGS2 1464/4885NTRK1 4285/4885

“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.