SCHEMBL29699295

SCHEMBL29699295

COC(=O)c1nc(-c2ccc(Cl)cc2C)c(C(F)(F)F)cc1N

nearest known ligand 0.57

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CFTR P13569 12/20 0.57
ABL1 P00519 1/20 0.41
MRGPRX4 Q96LA9 2/20 0.40
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.38
PKM P14618 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
MAPT P10636 1/20 0.38
HTT P42858 1/20 0.37
S1PR4 O95977 1/20 0.37

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
SCHEMBL2372275 1.00 CFTR (0.57) CFTRABL1MRGPRX4KDM4EALDH1A1
SCHEMBL2371919 0.90 CFTR (0.66) CFTRABL1MRGPRX4S1PR4
SCHEMBL29699256 0.90 CFTR (0.66) CFTRABL1MRGPRX4S1PR4
SCHEMBL11928232 0.87 CFTR (0.54) CFTRMRGPRX4
SCHEMBL2372324 0.85 CFTR (0.47) CFTRALDH1A1
SCHEMBL23671475 0.84 CFTR (0.59) CFTRABL1MRGPRX4
SCHEMBL27906132 0.80 CFTR (0.45) CFTRHTT
SCHEMBL14816565 0.80 CFTR (0.52) CFTR
SCHEMBL2372320 0.80 CFTR (0.59) CFTR
SCHEMBL29699235 0.80 CFTR (0.59) CFTR

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
EP-3980121-A1 PYRIDINE AND PYRAZINE DERIVATIVE FOR THE TREATMENT OF CF, COPD, AND BRONCHIECTASIS Novartis AG (CH) 2022-04-13 EP disclosed