SCHEMBL21056101

SCHEMBL21056101

C/C(=C\C#N)c1ccc(Cl)cc1Cl

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 8/20 1.00
GABRG2 P18507 8/20 1.00
GABRB3 P28472 8/20 1.00
GABRB2 P47870 5/20 1.00
GABRB1 P18505 2/20 1.00
MEN1 O00255 1/20 0.49
KMT2A Q03164 1/20 0.49
TSHR P16473 1/20 0.44
CASP1 P29466 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
ALDH1A1 P00352 3/20 0.44
MAPT P10636 2/20 0.44
MAPK1 P28482 1/20 0.41
HIF1A Q16665 1/20 0.41
KDM4E B2RXH2 1/20 0.40
POLB P06746 1/20 0.38
THRB P10828 1/20 0.38
RECQL P46063 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38

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
SCHEMBL21056062 1.00 GABRA1 (1.00) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL21056061 1.00 GABRA1 (1.00) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL21056078 0.84 GABRA1 (1.00) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL21134531 0.84 GABRA1 (1.00) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL21056077 0.84 GABRA1 (1.00) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL16992749 0.83 GABRA1 (0.71) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL21134533 0.83 GABRA1 (0.71) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL16992751 0.83 GABRA1 (0.71) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL16992748 0.83 GABRA1 (0.71) GABRA1GABRG2GABRB3GABRB2GABRB1
SCHEMBL12820003 0.79 GABRA1 (0.65) GABRA1GABRG2GABRB3GABRB2GABRB1

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-3498273-A1 PHARMACEUTICAL COMPOSITION FOR MODULATING THE RESPONSE OF A GABA-A RECEPTOR Universität Wien (AT) 2019-06-19 EP disclosed
EP-3498273-A1 PHARMACEUTICAL COMPOSITION FOR MODULATING THE RESPONSE OF A GABA-A RECEPTOR Universität Wien (AT) 2019-06-19 EP disclosed