SCHEMBL17999904

SCHEMBL17999904

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

nearest known ligand 0.58

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 9/20 0.52
ITGA2B P08514 8/20 0.52
F2 P00734 1/20 0.49
PLG P00747 1/20 0.49
PLAU P00749 1/20 0.49
PLAT P00750 1/20 0.49
KLKB1 P03952 1/20 0.49
PRSS1 P07477 1/20 0.49
MELK Q14680 3/20 0.48
S1PR1 P21453 1/20 0.45
SLC2A1 P11166 1/20 0.45
ROCK2 O75116 1/20 0.44
ITGA2 P17301 1/20 0.43

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 SCHEMBL17969256 0.99 ITGB3 (0.54) ITGB3ITGA2BF2PLGPLAU
SCHEMBL17999901 0.91 ITGB3 (0.53) ITGB3ITGA2BF2PLGPLAU
Hydrochloric Acid SCHEMBL17969235 0.90 ITGB3 (0.55) ITGB3ITGA2BF2PLGPLAU
SCHEMBL16634809 0.89 ITGB3 (0.49) ITGB3ITGA2BF2PLGPLAU
SCHEMBL17999902 0.88 ITGB3 (0.48) ITGB3ITGA2BF2PLGPLAU
Hydrochloric Acid SCHEMBL17969248 0.88 ITGB3 (0.51) ITGB3ITGA2BF2PLGPLAU
Hydrochloric Acid SCHEMBL17969234 0.87 ITGB3 (0.50) ITGB3ITGA2BF2PLGPLAU
SCHEMBL7909620 0.84 RAB9A (0.60) ITGB3ITGA2BF2PLGPLAU
SCHEMBL7903531 0.79 F2 (0.56) ITGB3ITGA2BF2PLGPLAU
SCHEMBL12660516 0.79 HDAC1 (0.59) ITGB3ITGA2BF2PLGPLAU

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 3236/4885F2 4722/4885

“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.