SCHEMBL9033409

SCHEMBL9033409

Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2O)cc1I

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.78
LMNA P02545 1/20 0.78
MAPT P10636 1/20 0.78
NPSR1 Q6W5P4 1/20 0.78
CYP3A4 P08684 1/20 0.78
MAPK1 P28482 1/20 0.78
ADORA3 P0DMS8 5/20 0.72
ADORA1 P30542 5/20 0.72
ADORA2A P29274 4/20 0.72
NFKB1 P19838 1/20 0.72
THPO P40225 1/20 0.72
SLC29A1 Q99808 1/20 0.69
ADORA2B P29275 1/20 0.65
PRKAG1 P54619 1/20 0.65
PRKAA1 Q13131 1/20 0.65
PRKAB1 Q9Y478 1/20 0.65

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
SCHEMBL9033402 1.00 TSHR (0.78) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL5497088 0.92 SLC29A1 (0.78) ADORA3ADORA1ADORA2ASLC29A1ADORA2B
SCHEMBL4801562 0.92 SLC29A1 (0.78) ADORA3ADORA1ADORA2ASLC29A1ADORA2B
SCHEMBL1230660 0.88 TSHR (1.00) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL29464000 0.88 TSHR (1.00) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL1230662 0.88 TSHR (1.00) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL16585344 0.88 TSHR (1.00) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL14713300 0.86 PRKAG1 (0.83) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL14714023 0.86 PRKAG1 (0.83) TSHRLMNAMAPTNPSR1CYP3A4
SCHEMBL20626253 0.86 PRKAG1 (0.83) TSHRLMNAMAPTNPSR1CYP3A4

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0689405-A4 METHODS FOR PROTECTING TISSUES AND ORGANS FROM ISCHEMIC DAMAGE GENSIA INC (US) 1996-09-11 EP disclosed
EP-0689405-A1 METHODS FOR PROTECTING TISSUES AND ORGANS FROM ISCHEMIC DAMAGE GENSIA, INC. (US) 1996-01-03 EP disclosed
WO-1994021195-A1 METHODS FOR PROTECTING TISSUES AND ORGANS FROM ISCHEMIC DAMAGE GENSIA, INC. (US) 1994-09-29 WO disclosed