SCHEMBL8085010

SCHEMBL8085010

CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cc([N+](=O)[O-])cc(Br)c2=O)C1O

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 14/20 0.49
ABCC8 Q09428 2/20 0.37
KCNJ11 Q14654 2/20 0.37
KCNJ8 Q15842 2/20 0.37
LMNA P02545 2/20 0.37
CYP1A2 P05177 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
MAPT P10636 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
AKR1B1 P15121 1/20 0.35
GAA P10253 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
SCHEMBL8084452 0.93 ABCC9 (0.49) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8085068 0.91 ABCC9 (0.47) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8085207 0.88 ABCC9 (0.50) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8076910 0.88 ABCC9 (0.60) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8085336 0.87 ABCC9 (0.49) ABCC9ABCC8KCNJ11KCNJ8CYP1A2
SCHEMBL8085107 0.86 ABCC9 (0.44) ABCC9MAPTSMN1; SMN2GAA
SCHEMBL8090098 0.85 ABCC9 (0.48) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8083856 0.85 ABCC9 (0.47) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8084937 0.84 ABCC9 (0.50) ABCC9ABCC8KCNJ11KCNJ8LMNA
SCHEMBL8090747 0.82 ABCC9 (0.49) 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 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