SCHEMBL3386708

SCHEMBL3386708

CCC(C)OC(=O)C(C(=O)O)c1nc(NCc2ccccn2)c2c(-c3ccc(F)cc3)csc2n1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TNF P01375 2/20 0.46
NOD1 Q9Y239 2/20 0.46
MAPK1 P28482 1/20 0.46
KCNA5 P22460 6/20 0.40
PIP4K2C Q8TBX8 2/20 0.40
MAOB P27338 1/20 0.39
KCNH2 Q12809 8/20 0.37
TGM2 P21980 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
ALDH1A1 P00352 1/20 0.37
POLB P06746 1/20 0.37
PKM P14618 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
ESR1 P03372 2/20 0.36

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
SCHEMBL2368555 0.95 TNF (0.52) TNFNOD1MAPK1KCNA5PIP4K2C
SCHEMBL2369294 0.90 TGM2 (0.36) TNFNOD1MAPK1TGM2SMN1; SMN2
SCHEMBL3386697 0.87 TNF (0.48) TNFNOD1MAPK1KCNA5PIP4K2C
SCHEMBL3384583 0.87 CLK4 (0.41) TNFNOD1MAPK1PIP4K2CALDH1A1
SCHEMBL2368417 0.86 SMN1; SMN2 (0.37) KCNA5PIP4K2CMAOBKCNH2SMN1; SMN2
SCHEMBL3415890 0.85 ESR1 (0.40) TNFNOD1MAPK1PIP4K2CSMN1; SMN2
SCHEMBL2368543 0.82 TNF (0.56) TNFNOD1MAPK1KCNA5PIP4K2C
SCHEMBL2905196 0.80 MAPK1 (0.44) TNFNOD1MAPK1PIP4K2CMAOB
SCHEMBL3415634 0.80 KDM4E (0.39) TNFNOD1MAPK1KCNA5PIP4K2C
SCHEMBL2369260 0.80 TNF (0.55) TNFNOD1MAPK1KCNA5PIP4K2C

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-1641803-B3 THIENOPYRIMIDINE DERIVATIVES AS POTASSIUM CHANNEL INHIBITORS XENTION LTD (GB) 2010-12-08 EP disclosed
EP-1641803-B1 THIENOPYRIMIDINE DERIVATIVES AS POTASSIUM CHANNEL INHIBITORS XENTION LTD (GB) 2009-03-18 EP disclosed