SCHEMBL21698596

SCHEMBL21698596

C/C(=C\C(=O)/C=C(\C1CCC1)N1CCOCC1)c1cccc2c1Sc1ccccc1S2

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BCHE P06276 1/20 0.38
PRKDC P78527 2/20 0.34
PIK3CA P42336 1/20 0.34
PIK3CB P42338 1/20 0.34
MTOR P42345 1/20 0.34
ATM Q13315 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
SMN1; SMN2 Q16637 5/20 0.33
ALDH1A1 P00352 4/20 0.33
MGLL Q99685 1/20 0.33
MAPT P10636 1/20 0.33
TP53 P04637 2/20 0.33
NPC1 O15118 1/20 0.33
ALOX15 P16050 1/20 0.33
RAB9A P51151 1/20 0.33
HSD17B10 Q99714 1/20 0.33
HPGD P15428 1/20 0.33
GAA P10253 1/20 0.32
LMNA P02545 1/20 0.32

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
SCHEMBL22383925 0.90 BCHE (0.35) BCHEPRKDCPIK3CAPIK3CBMTOR
SCHEMBL13113958 0.68 BCHE (0.43) BCHEPRKDCPIK3CAPIK3CBMTOR
SCHEMBL2762764 0.68 BCHE (0.43) BCHEPRKDCPIK3CAPIK3CBMTOR
SCHEMBL2763863 0.66 BCHE (0.45) BCHEPRKDCPIK3CAPIK3CBMTOR
SCHEMBL2762893 0.63 NOX1 (0.43) BCHESMN1; SMN2ALDH1A1MAPTALOX15
SCHEMBL28751707 0.61 ALOX5 (0.44) BCHESMN1; SMN2ALDH1A1MAPTTP53
SCHEMBL4396404 0.61 BCHE (0.46) BCHEPRKDCPIK3CAPIK3CBMTOR
SCHEMBL2762894 0.58 ALDH1A1 (0.50) BCHESMN1; SMN2ALDH1A1MAPTALOX15
SCHEMBL30944663 0.58 ALDH1A1 (0.50) BCHESMN1; SMN2ALDH1A1MAPTALOX15
Thianthrene SCHEMBL30108387 0.58 ALDH1A1 (0.50) BCHESMN1; SMN2ALDH1A1MAPTALOX15

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-3080341-B1 METHODS FOR DETERMINING AND/OR ISOLATING CELLS SUCH AS CIRCULATING CANCER OR FETAL CELLS ANALIZA INC (US) 2020-02-12 EP disclosed