SCHEMBL9686558

SCHEMBL9686558

CC1(C)Oc2ccc(C#N)cc2C(n2ccc(C(CCCO[N+](=O)[O-])O[N+](=O)[O-])cc2=O)C1O

nearest known ligand 0.45

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 12/20 0.45
ABCC8 Q09428 2/20 0.43
KCNJ11 Q14654 2/20 0.43
KCNJ8 Q15842 2/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
LMNA P02545 1/20 0.43
ABCB1 P08183 7/20 0.41

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
SCHEMBL9299555 0.95 ABCC9 (0.46) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9300271 0.92 ABCB1 (0.40) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9301067 0.91 ABCB1 (0.39) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9299457 0.91 ABCC9 (0.47) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9300110 0.90 ABCC9 (0.45) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9299978 0.88 KCNE1 (0.32) ABCC9
SCHEMBL9300785 0.87 ABCC9 (0.46) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9298697 0.86 ABCC9 (0.51) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9299366 0.85 ABCC9 (0.50) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL9300020 0.85 ABCC9 (0.46) ABCC9ABCC8KCNJ11KCNJ8CYP1A2

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-0518342-A1 Chroman derivatives Nippon Kayaku Kabushiki Kaisha (JP) 1992-12-16 EP disclosed