SCHEMBL5778085

SCHEMBL5778085

N#C[CH]c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RPS6KA3 P51812 1/20 0.47
JAK3 P52333 1/20 0.47
CES2 O00748 1/20 0.37
IDO1 P14902 3/20 0.34
TDO2 P48775 1/20 0.34
KIF11 P52732 1/20 0.33
CTSS P25774 1/20 0.32
CTSK P43235 1/20 0.32
NFE2L2 Q16236 1/20 0.32
AHR P35869 1/20 0.31
PTGS1 P23219 1/20 0.31
ADRB1 P08588 1/20 0.31
TMPRSS4 Q9NRS4 1/20 0.30
FBP1 P09467 1/20 0.30

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
SCHEMBL3594422 0.78 RPS6KA3 (0.45) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL3594419 0.78 RPS6KA3 (0.45) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL2240898 0.77 KIF11 (0.47) KIF11AHRPTGS1FBP1
SCHEMBL5543019 0.73 RPS6KA3 (0.43) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL5249757 0.72 CES2 (0.44) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL440959 0.71 CES2 (0.58) CES2IDO1KIF11ADRB1
SCHEMBL5776964 0.70 CES2 (0.42) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL5543022 0.70 CES2 (0.42) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL5779021 0.69 CES2 (0.46) RPS6KA3JAK3CES2IDO1TDO2
SCHEMBL347778 0.69 CES2 (0.41) RPS6KA3JAK3CES2IDO1TDO2

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 RPS6KA3 2488/4885JAK3 3476/4885CES2 487/4885
US-20040204450-A1 Quinoline and quinoxaline compounds LDLR, APOB, PON1 RPS6KA3 2488/4885JAK3 3476/4885CES2 487/4885

“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.