SCHEMBL31019133

SCHEMBL31019133

CC(C)COc1ccc(C#N)cc1C#N

nearest known ligand 0.61

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ XDH P47989 7/20 0.53
▸ SLC22A12 Q96S37 1/20 0.53
▸ ABCC4 O15439 1/20 0.47
▸ ABCB11 O95342 1/20 0.47
▸ PGR P06401 1/20 0.47
▸ CHRM1 P11229 1/20 0.47
▸ PDE4A P27815 1/20 0.47
▸ BLVRB P30043 1/20 0.47
▸ TARBP2 Q15633 1/20 0.47
▸ HDAC6 Q9UBN7 1/20 0.47
▸ ABCG2 Q9UNQ0 1/20 0.47

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
SCHEMBL2344031 1.00 XDH (0.53) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL2641631 0.86 XDH (0.41) XDHSLC22A12
SCHEMBL31573 0.85 XDH (0.69) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL13182575 0.83 XDH (0.53) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL12455378 0.83 MRGPRX4 (0.48) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL28291444 0.83 ALDH1A1 (0.45) XDHSLC22A12
SCHEMBL6052309 0.82 ALDH1A1 (0.63) XDHSLC22A12
SCHEMBL31571 0.82 AAK1 (0.57) XDHSLC22A12
SCHEMBL2636175 0.82 ALDH1A1 (0.42) XDHSLC22A12
SCHEMBL3746804 0.82 AR (0.50) XDH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113620829-B Febuxostat intermediate compound 鲁南制药集团股份有限公司 2024-05-31 — — CN claimed
CN-113620832-B Febuxostat Process for the preparation of intermediates 鲁南制药集团股份有限公司 2024-08-13 — — CN disclosed
CN-113620829-B Febuxostat intermediate compound 鲁南制药集团股份有限公司 2024-05-31 — — CN disclosed
CN-113620829-B Febuxostat intermediate compound 鲁南制药集团股份有限公司 2024-05-31 — — CN disclosed
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