SCHEMBL20006961

SCHEMBL20006961

Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.70
ALDH1A1 P00352 6/20 0.60
ALOX12 P18054 1/20 0.60
MAPK1 P28482 1/20 0.57
SMN1; SMN2 Q16637 1/20 0.57
MEN1 O00255 1/20 0.56
TSHR P16473 1/20 0.56
KMT2A Q03164 1/20 0.56
POLB P06746 1/20 0.56
KDM4E B2RXH2 4/20 0.56
HTT P42858 2/20 0.56
CYP1A2 P05177 1/20 0.56
CYP3A4 P08684 1/20 0.56
CYP2C9 P11712 1/20 0.56
CYP2C19 P33261 1/20 0.56
TP53 P04637 1/20 0.55
GHSR Q92847 1/20 0.55
GAA P10253 2/20 0.55
LMNA P02545 2/20 0.55
HSD17B10 Q99714 1/20 0.55

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
SCHEMBL20006966 0.78 HPGD (0.67) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL12585052 0.77 MAPK1 (0.79) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL13501815 0.76 ALDH1A1 (0.84) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL13501814 0.76 ALDH1A1 (0.68) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL20006969 0.73 MAPK1 (0.72) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL20006965 0.73 TP53 (0.75) ALDH1A1ALOX12MAPK1SMN1; SMN2MEN1
SCHEMBL20006971 0.72 ALDH1A1 (0.70) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL14028267 0.71 ALDH1A1 (0.62) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2
SCHEMBL19995013 0.71 GHSR (1.00) ALDH1A1MAPK1SMN1; SMN2TSHRPOLB
SCHEMBL20006970 0.71 TP53 (1.00) HPGDALDH1A1ALOX12MAPK1SMN1; SMN2

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
WO-2018055235-A1 ISOXAZOLE-AMIDES FOR TREATING CARDIAC DISEASES UNIVERSITY OF HELSINKI (FI) 2018-03-29 WO disclosed