SCHEMBL5231561

SCHEMBL5231561

COC(=O)Oc1cc2cc([N+](=O)[O-])ccc2s1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 6/20 0.62
POLB P06746 5/20 0.62
LMNA P02545 4/20 0.62
KMT2A Q03164 6/20 0.52
HPGD P15428 2/20 0.52
CYP1A2 P05177 1/20 0.52
CYP2C9 P11712 1/20 0.52
CYP2C19 P33261 1/20 0.52
RAB9A P51151 4/20 0.48
ALDH1A1 P00352 3/20 0.48
TDP1 Q9NUW8 2/20 0.46
NPC1 O15118 2/20 0.46
GAA P10253 2/20 0.46
DYRK1A Q13627 1/20 0.46
HTT P42858 4/20 0.45
MAPT P10636 4/20 0.45
MEN1 O00255 3/20 0.45
BLM P54132 2/20 0.45
KDM4E B2RXH2 1/20 0.45
PTPN7 P35236 1/20 0.45

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
SCHEMBL5202332 0.89 SMN1; SMN2 (0.49) SMN1; SMN2POLBLMNAKMT2AHPGD
SCHEMBL5235723 0.84 SMN1; SMN2 (0.56) SMN1; SMN2POLBLMNAKMT2AHPGD
SCHEMBL312497 0.80 POLB (0.69) SMN1; SMN2POLBLMNAKMT2AHPGD
SCHEMBL5239202 0.78 CYP2A6 (0.50) SMN1; SMN2POLBLMNAKMT2AHPGD
SCHEMBL5234051 0.77 DYRK1A (0.44) SMN1; SMN2LMNAKMT2AHPGDRAB9A
SCHEMBL5229048 0.77 LMNA (0.50) LMNAKMT2ACYP1A2CYP2C9CYP2C19
SCHEMBL2977014 0.75 SMN1; SMN2 (0.66) SMN1; SMN2POLBLMNAKMT2AHPGD
SCHEMBL5198179 0.74 HDAC3 (0.49) LMNACYP1A2RAB9AGAADYRK1A
SCHEMBL5229628 0.74 SLC9A1 (0.53) SMN1; SMN2POLBLMNAKMT2ARAB9A
SCHEMBL5235708 0.73 DYRK1A (0.48) KMT2AHPGDCYP1A2CYP2C9CYP2C19

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1461335-B1 2-HETEROARYLCARBOXYLIC ACID AMIDES BAYER HEALTHCARE AG (DE) 2007-02-28 EP disclosed
EP-1461335-A1 2-HETEROARYLCARBOXYLIC ACID AMIDES Bayer HealthCare AG (DE) 2004-09-29 EP disclosed
WO-2003055878-A1 2-HETEROARYLCARBOXYLIC ACID AMIDES BAYER HEALTHCARE AG (DE) 2003-07-10 WO disclosed