SCHEMBL17999902

SCHEMBL17999902

CC(O)(CC(=O)Nc1ccc2c(c1)CCNC2)C(F)(F)F

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 10/20 0.48
ITGA2B P08514 10/20 0.48
MELK Q14680 1/20 0.47
F2 P00734 1/20 0.46
PLG P00747 1/20 0.46
PLAU P00749 1/20 0.46
PLAT P00750 1/20 0.46
KLKB1 P03952 1/20 0.46
PRSS1 P07477 1/20 0.46
MEN1 O00255 1/20 0.43
HTT P42858 1/20 0.43
KMT2A Q03164 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
SLC2A1 P11166 1/20 0.42
ROCK2 O75116 1/20 0.41

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
Hydrochloric Acid SCHEMBL17969234 0.99 ITGB3 (0.50) ITGB3ITGA2BMELKF2PLG
SCHEMBL17999904 0.88 ITGB3 (0.52) ITGB3ITGA2BMELKF2PLG
Hydrochloric Acid SCHEMBL17969256 0.87 ITGB3 (0.54) ITGB3ITGA2BMELKF2PLG
SCHEMBL17999901 0.87 ITGB3 (0.53) ITGB3ITGA2BMELKF2PLG
Hydrochloric Acid SCHEMBL17969235 0.85 ITGB3 (0.55) ITGB3ITGA2BMELKF2PLG
SCHEMBL16634809 0.85 ITGB3 (0.49) ITGB3ITGA2BMELKF2PLG
Hydrochloric Acid SCHEMBL17969248 0.84 ITGB3 (0.51) ITGB3ITGA2BMELKF2PLG
SCHEMBL7909620 0.80 RAB9A (0.60) ITGB3ITGA2BMELKF2PLG
SCHEMBL8235880 0.77 MELK (0.55) ITGB3ITGA2BMELKF2PLG
SCHEMBL3658561 0.77 F2 (0.57) ITGB3ITGA2BMELKF2PLG

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-20160229835-A1 NOVEL PYRIDYLOXYACETYL TETRAHYDROISOQUINOLINE COMPOUNDS USEFUL AS NAMPT INHIBITORS ELI LILLY AND COMPANY 2016-08-11 US disclosed
US-20160229835-A1 NOVEL PYRIDYLOXYACETYL TETRAHYDROISOQUINOLINE COMPOUNDS USEFUL AS NAMPT INHIBITORS ELI LILLY AND COMPANY 2016-08-11 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-20160229835-A1 NOVEL PYRIDYLOXYACETYL TETRAHYDROISOQUINOLINE COMPOUNDS USEFUL AS NAMPT INHIBITORS NAMPT, NAPRT, NNMT ITGB3 3984/4885ITGA2B 3236/4885MELK 1067/4885

“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.