SCHEMBL21152882

SCHEMBL21152882

NCNCc1ccc(C#Cc2c(N)ncc3ccccc23)cc1

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
FLT3 P36888 2/20 0.39
ROCK1 Q13464 4/20 0.36
ASIC3 Q9UHC3 1/20 0.33
APP P05067 4/20 0.32
MAPKAPK2 P49137 1/20 0.32
ROCK2 O75116 1/20 0.32
KCNH2 Q12809 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
HSD17B10 Q99714 1/20 0.32
TRPV1 Q8NER1 1/20 0.31
NPY5R Q15761 1/20 0.31
MC4R P32245 1/20 0.31
MC5R P33032 1/20 0.31
DHFR P00374 1/20 0.31

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
SCHEMBL7258784 0.80 FLT3 (0.45) FLT3ASIC3APPCYP1A2CYP2C9
SCHEMBL17459806 0.78 FLT3 (0.47) FLT3
SCHEMBL19006332 0.76 FLT3 (0.43) FLT3
SCHEMBL17469773 0.73 FLT3 (0.52) FLT3
SCHEMBL17469783 0.73 FLT3 (0.52) FLT3ASIC3
SCHEMBL17469805 0.72 FLT3 (0.71) FLT3ASIC3HSD17B10
SCHEMBL7258744 0.66 KDM4E (0.42) KCNH2CYP1A2CYP2D6HSD17B10
SCHEMBL23599995 0.65 ATR (0.48) HSD17B10
SCHEMBL21102878 0.64 FLT3 (0.73) FLT3
SCHEMBL7253831 0.64 KDM4E (0.46) FLT3CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190209548-A1 LINKED DIARYL COMPOUNDS WITH ANTICANCER PROPERTIES AND METHODS OF USING THE SAME UNIVERSITY OF MARYLAND, BALTIMORE 2019-07-11 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-20190209548-A1 LINKED DIARYL COMPOUNDS WITH ANTICANCER PROPERTIES AND METHODS OF USING THE SAME MCL1, DPYD, TOP2B FLT3 2354/4885ROCK1 3419/4885ASIC3 4763/4885

“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.