SCHEMBL9722922

SCHEMBL9722922

CNc1cc(F)ccc1C(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 1/20 0.41
GABRG2 P18507 1/20 0.41
GABRB3 P28472 1/20 0.41
GABRA5 P31644 1/20 0.41
GABRA3 P34903 1/20 0.41
GABRA2 P47869 1/20 0.41
GABRA4 P48169 1/20 0.41
GABRA6 Q16445 1/20 0.41
KDM4E B2RXH2 2/20 0.40
POLB P06746 1/20 0.40
ATM Q13315 1/20 0.40
MAPK14 Q16539 2/20 0.38
IKBKB O14920 1/20 0.38
CES2 O00748 1/20 0.37
CES1 P23141 1/20 0.37
ADRA1A P35348 1/20 0.36
ADRA1B P35368 1/20 0.36
EGFR P00533 1/20 0.36
NR3C2 P08235 2/20 0.36
FPR2 P25090 1/20 0.35

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
SCHEMBL9744146 0.83 KDM4E (0.58) KDM4EPOLBATMCYP1A2CYP2D6
SCHEMBL22640892 0.83 POLB (0.41) KDM4EPOLBATMMAPK14ADRA1A
SCHEMBL1336396 0.81 ADRA1A (0.38) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL591090 0.80 CES2 (0.55) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL590235 0.79 RXFP1 (0.41) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL3513043 0.79 ADRA1A (0.37) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL1335544 0.79 GABRA1 (0.36) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL20379085 0.79 ALDH1A1 (0.39) KDM4EPOLBATMADRA1AADRA1B
SCHEMBL13522306 0.79 GABRA1 (0.47) GABRA1GABRG2GABRB3GABRA5GABRA3
SCHEMBL14966330 0.79 GABRA1 (0.44) GABRA1GABRG2GABRB3GABRA5GABRA3

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
US-5079264-A CHEMICAL PROCESS THE BOOTS CO. PLC (GB) 1992-01-07 US disclosed
US-5011931-A For treatment of cardiovascular disorders; hypotensive agents THE BOOTS COMPANY PLC (GB) 1991-04-30 US disclosed