SCHEMBL2430722

SCHEMBL2430722

COc1cc2ccnc(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)c2cc1Br

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 2/20 0.38
PIK3CA P42336 2/20 0.38
PIK3CB P42338 2/20 0.38
PIK3CG P48736 2/20 0.38
IRAK4 Q9NWZ3 11/20 0.36
APAF1 O14727 1/20 0.34
TDP2 O95551 1/20 0.34
NSD2 O96028 1/20 0.34
CASP3 P42574 1/20 0.34
PPP1CA P62136 1/20 0.34
SENP8 Q96LD8 1/20 0.34
SENP7 Q9BQF6 1/20 0.34
SENP6 Q9GZR1 1/20 0.34
SAE1 Q9UBE0 1/20 0.34
UBA2 Q9UBT2 1/20 0.34
GRM4 Q14833 2/20 0.33
CCNT1 O60563 3/20 0.33
CDK9 P50750 3/20 0.33

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
SCHEMBL2427449 0.88 PIK3CD (0.38) PIK3CDPIK3CAPIK3CBPIK3CGIRAK4
SCHEMBL2431240 0.86 RORC (0.35) PIK3CDPIK3CAPIK3CBPIK3CGGRM4
SCHEMBL1072461 0.81 SMN1; SMN2 (0.35) PIK3CDPIK3CAPIK3CBPIK3CG
SCHEMBL2428718 0.81 CYP3A4 (0.32) PIK3CDPIK3CAPIK3CBPIK3CGGRM4
SCHEMBL3302945 0.80 GPR119 (0.37)
SCHEMBL1070509 0.80 PIK3CD (0.39) PIK3CDPIK3CAPIK3CBPIK3CGIRAK4
SCHEMBL1070436 0.78 PDE4B (0.34)
SCHEMBL16318728 0.77 CCNT1 (0.42) PIK3CDPIK3CAPIK3CBPIK3CGIRAK4
SCHEMBL16318729 0.77 CCNT1 (0.42) PIK3CDPIK3CAPIK3CBPIK3CGIRAK4
SCHEMBL1072580 0.76 RAB9A (0.36) PIK3CDPIK3CAPIK3CBPIK3CG

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-2041159-B1 MACROCYCLIC COMPOUNDS AS ANTIVIRAL AGENTS ANGELETTI P IST RICHERCHE BIO (IT) 2011-09-28 EP disclosed