SCHEMBL4718013

SCHEMBL4718013

CC(C)(C)OC(=O)N(CCCO)Cc1cc([N+](=O)[O-])ccc1Br

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SSTR4 P31391 1/20 0.43
ITGA4 P13612 1/20 0.38
ITGB7 P26010 1/20 0.38
NR1D1 P20393 1/20 0.37
ALDH1A1 P00352 4/20 0.37
MMP1 P03956 3/20 0.36
MMP2 P08253 3/20 0.36
MMP9 P14780 3/20 0.36
MMP8 P22894 3/20 0.36
MMP13 P45452 3/20 0.36
ALOX5 P09917 1/20 0.36
LMNA P02545 2/20 0.35
HPGD P15428 1/20 0.35
GAA P10253 1/20 0.34
MAPT P10636 1/20 0.34
MAPK1 P28482 1/20 0.34
HTT P42858 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
CETP P11597 1/20 0.34
CA14 Q9ULX7 1/20 0.34

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
SCHEMBL4717555 0.86 SSTR4 (0.39) SSTR4ITGA4ITGB7NR1D1ALDH1A1
SCHEMBL4762111 0.83 ITGA4 (0.39) SSTR4ITGA4ITGB7NR1D1ALDH1A1
SCHEMBL4715109 0.82 SSTR4 (0.52) SSTR4ALDH1A1HPGDCA14
SCHEMBL3309773 0.82 ITGA4 (0.41) ITGA4ITGB7NR1D1ALDH1A1MMP1
SCHEMBL30877118 0.81 ALDH1A1 (0.51) ALDH1A1ALOX5LMNAMAPTHTT
SCHEMBL4718059 0.81 SSTR4 (0.50) SSTR4LMNAHTTCA14
SCHEMBL4719084 0.81 SSTR4 (0.46) SSTR4ALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL30877102 0.78 ALDH1A1 (0.50) ALDH1A1ALOX5LMNAMAPTHTT
SCHEMBL7385502 0.77 SSTR4 (0.47) SSTR4ALDH1A1HPGDCA14
SCHEMBL3129212 0.76 NR1D1 (0.48) SSTR4NR1D1ALDH1A1MMP1MMP2

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
EP-1216230-B1 FUSED CYCLOHEPTANE AND FUSED AZACYCLOHEPTANE COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR ANTAGONISTS AMGEN INC (US) 2008-04-23 EP disclosed
US-6514964-B1 Treating diseases, conditions or disorders mediated by integrin receptors, such as vitronectin and fibronectin receptors AMGEN INC. 2003-02-04 US disclosed
EP-1216230-A2 FUSED CYCLOHEPTANE AND FUSED AZACYCLOHEPTANE COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR ANTAGONISTS Amgen Inc. (US) 2002-06-26 EP disclosed
WO-2001023357-A2 FUSED CYCLOHEPTANE AND FUSED AZACYCLOHEPTANE COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR ANTAGONISTS AMGEN INC. (US) 2001-04-05 WO disclosed