SCHEMBL7821745

SCHEMBL7821745

O=C(O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 1.00
ALDH1A1 P00352 3/20 0.59
HSD17B10 Q99714 3/20 0.57
HTT P42858 2/20 0.57
ALOX15 P16050 1/20 0.57
HPGD P15428 2/20 0.53
TSHR P16473 2/20 0.53
LMNA P02545 1/20 0.53
KDM4E B2RXH2 2/20 0.50
POLB P06746 1/20 0.50
TP53 P04637 1/20 0.50
MDM2 Q00987 1/20 0.50
KMT2A Q03164 4/20 0.49
MEN1 O00255 3/20 0.49
MAPK1 P28482 1/20 0.48
ATM Q13315 1/20 0.48
PPARG P37231 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
RXFP1 Q9HBX9 1/20 0.48
NR2E3 Q9Y5X4 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
SCHEMBL19083027 0.81 GAA (0.67) GAAALDH1A1HTTLMNAKDM4E
SCHEMBL6432060 0.74 ALDH1A1 (0.60) GAAALDH1A1HSD17B10HTTALOX15
SCHEMBL23493795 0.73 GAA (0.57) GAAALDH1A1HSD17B10HTTALOX15
SCHEMBL31307827 0.73 GAA (0.57) GAAALDH1A1HSD17B10HTTALOX15
SCHEMBL5338687 0.72 MAPT (0.76) ALDH1A1HTTHPGDLMNATP53
SCHEMBL5331381 0.72 TP53 (0.74) ALDH1A1HSD17B10HTTHPGDLMNA
SCHEMBL14426478 0.72 GAA (0.82) GAAALDH1A1HTTHPGDTSHR
SCHEMBL5335177 0.71 L3MBTL1 (0.63) ALDH1A1HSD17B10HTTHPGDLMNA
SCHEMBL11887417 0.71 KMT2A (0.80) ALDH1A1HSD17B10HTTHPGDTSHR
SCHEMBL13401419 0.70 POLB (0.77) GAAALDH1A1HSD17B10ALOX15HPGD

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-1091958-A1 SALTS OF PAROXETINE SMITHKLINE BEECHAM PLC (GB) 2001-04-18 EP disclosed
WO-2000001692-A1 SALTS OF PAROXETINE SMITHKLINE BEECHAM PLC (GB) 2000-01-13 WO disclosed