SCHEMBL9838641

SCHEMBL9838641

O=C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN2 P17706 1/20 0.53
PTPN1 P18031 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.52
POLB P06746 4/20 0.48
CHRM2 P08172 1/20 0.47
CHRM4 P08173 1/20 0.47
CHRM1 P11229 1/20 0.47
CHRM3 P20309 1/20 0.47
MAPT P10636 2/20 0.44
ALDH1A1 P00352 2/20 0.44
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
CES1 P23141 1/20 0.42
KMT2A Q03164 2/20 0.42
PKM P14618 1/20 0.42
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
MEN1 O00255 1/20 0.41
TSHR P16473 1/20 0.41

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
SCHEMBL5320949 0.87 HTT (0.42) PTPN2PTPN1SMN1; SMN2POLBALDH1A1
SCHEMBL4035788 0.79 HTR2A (0.47) MAPTALDH1A1TDP1
SCHEMBL7386151 0.79 KMT2A (0.46) MAPTALDH1A1KMT2A
Ammonia Solution, Strong SCHEMBL9774304 0.79 GAA (0.47) CHRM2CHRM4CHRM1CHRM3ALDH1A1
SCHEMBL6510960 0.78 ALDH1A1 (0.45) PTPN2PTPN1POLBALDH1A1TDP1
SCHEMBL8997420 0.77 HTT (0.35) POLBMAPTPKMMAPK1CRBN
SCHEMBL617412 0.76 RAB9A (0.42) SMN1; SMN2POLBALDH1A1KMT2APKM
SCHEMBL660307 0.74 GAA (0.43) CHRM2CHRM4CHRM1CHRM3ALDH1A1
SCHEMBL16398974 0.74 PTPN2 (0.51) PTPN2PTPN1SMN1; SMN2POLBCHRM2
SCHEMBL7633022 0.73 MEN1 (0.60) PTPN2PTPN1SMN1; SMN2POLBCHRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0417927-A1 Detection and treatment of infections with immunoconjugates IMMUNOMEDICS, INC. (US) 1991-03-20 EP disclosed
WO-1991002541-A1 DETECTION AND TREATMENT OF INFECTIONS WITH IMMUNOCONJUGATES IMMUNOMEDICS, INC. (US) 1991-03-07 WO disclosed