SCHEMBL5777699

SCHEMBL5777699

NC[CH]c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.48

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 3/20 0.43
RPS6KA3 P51812 1/20 0.41
JAK3 P52333 1/20 0.41
TDO2 P48775 1/20 0.39
CES2 O00748 1/20 0.38
TAAR1 Q96RJ0 2/20 0.35
ITGB3 P05106 1/20 0.34
ITGAV P06756 1/20 0.34
MAOB P27338 2/20 0.33
AOC3 Q16853 2/20 0.33
KIF11 P52732 1/20 0.33
TACR1 P25103 1/20 0.33

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
SCHEMBL27796912 0.81 NFE2L2 (0.50) IDO1TDO2TAAR1MAOBAOC3
SCHEMBL21457919 0.78 IDO1 (0.40) IDO1RPS6KA3JAK3TDO2CES2
SCHEMBL5779946 0.78 IDO1 (0.40) IDO1RPS6KA3JAK3TDO2CES2
SCHEMBL5779208 0.76 CES2 (0.43) IDO1RPS6KA3JAK3TDO2CES2
SCHEMBL5776355 0.75 RPS6KA3 (0.43) IDO1RPS6KA3JAK3TDO2CES2
SCHEMBL66819 0.75 CES2 (0.46) IDO1RPS6KA3JAK3TDO2CES2
Glycine SCHEMBL8212592 0.74 RPS6KA3 (0.44) IDO1RPS6KA3JAK3TDO2CES2
SCHEMBL5249757 0.74 CES2 (0.44) IDO1RPS6KA3JAK3TDO2CES2
SCHEMBL7381597 0.73 RPS6KA3 (0.50) IDO1RPS6KA3JAK3CES2ITGB3
SCHEMBL440959 0.72 CES2 (0.58) IDO1CES2ITGB3ITGAVKIF11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2006521344-A 2006-09-21 JP claimed
US-20060122224-A1 Quinoline and quinoxaline compounds BECHLE BRUCE M 2006-06-08 US claimed
WO-2006032987-A1 INDOLINE COMPOUNDS AND THEIR USE IN THE TREATMENT OF ARTERIOSCLEROSIS PFIZER PRODUCTS INC. (US) 2006-03-30 WO claimed
EP-1622872-A1 1,2,4-SUBSTITUERTE 1,2,3,4-TETRAHYDRO-AND 1,2 DIHYDRO-QUINOLINE AND 1,2,3,4-TETRAHYDRO-QUINOXALINE DERIVATIVES AS CETP INHIBITORS FOR THE TREATMENT OF ATHEROSCLEROSIS AND OBESITY Pfizer Products Inc. (US) 2006-02-08 EP claimed
US-20040204450-A1 Quinoline and quinoxaline compounds PFIZER INC 2004-10-14 US claimed
WO-2004085401-A1 1,2,4-SUBSTITUTED 1,2,3,4-TETRAHYDRO-AND 1,2 DIHYDRO-QUINOLINE AND 1,2,3,4-TETRAHYDRO-QUINOXALINE DERIVATIVES AS CETP INHIBITORS FOR THE TREATMENT OF ATHEROSCLEROSIS AND OBESITY PFIZER PRODUCTS INC. (US) 2004-10-07 WO claimed
US-20060122224-A1 Quinoline and quinoxaline compounds BECHLE BRUCE M 2006-06-08 US disclosed
WO-2006032987-A1 INDOLINE COMPOUNDS AND THEIR USE IN THE TREATMENT OF ARTERIOSCLEROSIS PFIZER PRODUCTS INC. (US) 2006-03-30 WO disclosed
EP-1622872-A1 1,2,4-SUBSTITUERTE 1,2,3,4-TETRAHYDRO-AND 1,2 DIHYDRO-QUINOLINE AND 1,2,3,4-TETRAHYDRO-QUINOXALINE DERIVATIVES AS CETP INHIBITORS FOR THE TREATMENT OF ATHEROSCLEROSIS AND OBESITY Pfizer Products Inc. (US) 2006-02-08 EP disclosed
US-20040204450-A1 Quinoline and quinoxaline compounds PFIZER INC 2004-10-14 US disclosed
WO-2004085401-A1 1,2,4-SUBSTITUTED 1,2,3,4-TETRAHYDRO-AND 1,2 DIHYDRO-QUINOLINE AND 1,2,3,4-TETRAHYDRO-QUINOXALINE DERIVATIVES AS CETP INHIBITORS FOR THE TREATMENT OF ATHEROSCLEROSIS AND OBESITY PFIZER PRODUCTS INC. (US) 2004-10-07 WO 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 (2 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-20060122224-A1 Quinoline and quinoxaline compounds LDLR, APOB, PON1 IDO1 1293/4885RPS6KA3 2488/4885JAK3 3476/4885
US-20040204450-A1 Quinoline and quinoxaline compounds LDLR, APOB, PON1 IDO1 1293/4885RPS6KA3 2488/4885JAK3 3476/4885

“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.