SCHEMBL2770045

SCHEMBL2770045

O=C(OC1CC2CCC(C1)N2C(=O)O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.77

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.77
PTPN2 P17706 1/20 0.58
PTPN1 P18031 1/20 0.58
SMN1; SMN2 Q16637 1/20 0.56
CYP2C19 P33261 3/20 0.55
MAPT P10636 2/20 0.55
CYP2C9 P11712 1/20 0.55
CHRNA7 P36544 3/20 0.54
HTR3E A5X5Y0 2/20 0.54
HTR3B O95264 2/20 0.54
HTR3A P46098 2/20 0.54
HTR3D Q70Z44 2/20 0.54
HTR3C Q8WXA8 2/20 0.54
ALDH1A1 P00352 1/20 0.53
CYP2D6 P10635 3/20 0.51
LMNA P02545 1/20 0.51
CHRM2 P08172 1/20 0.48
CHRM4 P08173 1/20 0.48
CHRM1 P11229 1/20 0.48
CHRM3 P20309 1/20 0.48

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
SCHEMBL23086436 1.00 POLB (0.77) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL23086434 1.00 POLB (0.77) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL23086437 1.00 POLB (0.77) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL27228999 0.89 POLB (0.65) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL27232172 0.89 POLB (0.65) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL743845 0.87 POLB (1.00) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL2454638 0.83 POLB (0.71) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL31050717 0.83 POLB (0.71) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL2454639 0.83 POLB (0.71) POLBPTPN2PTPN1SMN1; SMN2CYP2C19
SCHEMBL4755217 0.82 CHRNA7 (0.73) CYP2C19CHRNA7HTR3EHTR3BHTR3A

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-1960383-B1 5-SUBSTITUTED INDOLE-2-CARBOXAMIDE DERIVATIVES HOFFMANN LA ROCHE (CH) 2010-04-28 EP disclosed