SCHEMBL22295544

SCHEMBL22295544

COC(=O)c1cc(N2CCC([SH](C)(C)=O)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1

nearest known ligand 0.64

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CFTR P13569 19/20 0.64
▸ CYP2C9 P11712 1/20 0.52
▸ HRH1 P35367 1/20 0.52
▸ TMEM97 Q5BJF2 1/20 0.52
▸ SIGMAR1 Q99720 1/20 0.52
▸ TDP1 Q9NUW8 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39

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
SCHEMBL18692211 0.89 CFTR (0.75) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18692106 0.89 CFTR (0.79) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18693146 0.88 CFTR (0.70) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18692718 0.87 CFTR (0.68) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18693677 0.87 CFTR (0.69) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18692816 0.86 CFTR (0.77) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18693828 0.86 CFTR (0.68) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18693237 0.86 CFTR (0.64) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18692302 0.86 CFTR (0.64) CFTRCYP2C9HRH1TMEM97SIGMAR1
SCHEMBL18693462 0.86 CFTR (0.64) CFTRCYP2C9HRH1TMEM97SIGMAR1

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-3359541-B1 N-SULFONYLATED PYRAZOLO[3,4-B]PYRIDIN-6-CARBOXAMIDES AND METHOD OF USE ABBVIE OVERSEAS SARL (LU) 2020-08-05 — — EP disclosed
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