SCHEMBL8085157

SCHEMBL8085157

CC(=O)Nc1cccn(C2c3cc([N+](=O)[O-])ccc3OC(C)(C)C2O)c1=O

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 13/20 0.47
CFTR P13569 1/20 0.39
ABCC8 Q09428 2/20 0.38
KCNJ11 Q14654 2/20 0.38
KCNJ8 Q15842 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
LMNA P02545 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
CYP19A1 P11511 1/20 0.36
RORC P51449 1/20 0.35

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
SCHEMBL8085350 0.85 ABCC9 (0.46) ABCC9CFTRABCC8KCNJ11KCNJ8
SCHEMBL8084911 0.85 ABCC9 (0.46) ABCC9SMN1; SMN2
SCHEMBL10695898 0.84 ABCC9 (0.49) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8090277 0.84 ABCC9 (0.49) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8090116 0.84 ABCC9 (0.46) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8084942 0.84 ABCC9 (0.56) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8085247 0.83 ABCC9 (0.47) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8088369 0.83 ABCC9 (0.49) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8077255 0.83 ABCC9 (0.49) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8090587 0.82 CFTR (0.38) ABCC9CFTRCYP1A2SMN1; SMN2CYP19A1

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
US-6153627-A Chroman derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-11-28 US disclosed
US-6040308-A Chroman derivatives MERCK GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-03-21 US disclosed
US-5387587-A Chroman derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1995-02-07 US disclosed
EP-0273262-A2 Chroman derivatives MERCK PATENT GmbH (DE) 1988-07-06 EP disclosed