SCHEMBL8609262

SCHEMBL8609262

C[C@@H](Nc1c(Nc2ccc(C#N)cc2O)c(=O)c1=O)C(C)(C)C

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 1/20 0.73
ABCC8 Q09428 1/20 0.73
KCNJ11 Q14654 1/20 0.73
KCNJ8 Q15842 1/20 0.73
CXCR2 P25025 9/20 0.60
PLK1 P53350 6/20 0.48
CCR6 P51684 4/20 0.47
CHEK1 O14757 2/20 0.46
CDC7 O00311 1/20 0.46
PLK4 O00444 1/20 0.46
DAPK3 O43293 1/20 0.46
ROCK2 O75116 1/20 0.46
CHEK2 O96017 1/20 0.46
PIM1 P11309 1/20 0.46
GSK3A P49840 1/20 0.46
GSK3B P49841 1/20 0.46
PRKX P51817 1/20 0.46
CSNK1G2 P78368 1/20 0.46
PRKCZ Q05513 1/20 0.46
ROCK1 Q13464 1/20 0.46

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
SCHEMBL8587558 1.00 ABCC9 (0.73) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL4258934 0.84 ABCC9 (1.00) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL6024203 0.84 ABCC9 (1.00) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL6106234 0.84 CXCR2 (0.81) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL8670505 0.83 ABCC9 (0.70) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL8670509 0.83 ABCC9 (0.70) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL8585548 0.83 CXCR2 (0.67) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL7347226 0.79 PLK1 (0.67) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL8372683 0.79 PLK1 (0.67) ABCC9ABCC8KCNJ11KCNJ8CXCR2
SCHEMBL8588827 0.79 CXCR2 (0.62) ABCC9ABCC8KCNJ11KCNJ8CXCR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5840764-A SMOOTH MUSCLE RELAXANTS FOR TREATMENT OF URINARY INCONTINENCE OR IRRITABLE BOWEL SYNDROME AMERICAN HOME PRODUCTS CORPORATION (US) 1998-11-24 US disclosed
WO-1998033763-A1 SUBSTITUTED HYDROXY-ANILINO DERIVATIVES OF CYCLOBUTENE-3,4-DIONES AMERICAN HOME PRODUCTS CORPORATION (US) 1998-08-06 WO disclosed