SCHEMBL13733902

SCHEMBL13733902

O=C(NC1CCc2ccccc21)C1COCCN1c1nc(Cl)ncc1Br

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 6/20 0.42
POLB P06746 1/20 0.40
HTT P42858 1/20 0.40
ALDH1A1 P00352 2/20 0.37
TAS1R3 Q7RTX0 1/20 0.37
TAS1R1 Q7RTX1 1/20 0.37
TAS1R2 Q8TE23 1/20 0.37
PDE2A O00408 1/20 0.36
RAB9A P51151 1/20 0.36
AADAT Q8N5Z0 1/20 0.36
MAPK1 P28482 3/20 0.35
ABL1 P00519 1/20 0.35
BCR P11274 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
SCHEMBL12006225 1.00 P2RX7 (0.42) P2RX7POLBHTTALDH1A1TAS1R3
SCHEMBL12005979 0.90 ABL1 (0.39) P2RX7POLBHTTMAPK1ABL1
SCHEMBL12006323 0.86 HPGDS (0.39)
SCHEMBL12005623 0.81 ABL1 (0.36) ALDH1A1MAPK1ABL1BCR
SCHEMBL13730197 0.76 POLB (0.42) POLBRAB9AAADATMAPK1ABL1
SCHEMBL12005612 0.76 ABL1 (0.39) POLBAADATMAPK1ABL1BCR
SCHEMBL12005011 0.76 ABL1 (0.41) ALDH1A1MAPK1ABL1BCR
SCHEMBL12005013 0.76 ABL1 (0.41) ALDH1A1MAPK1ABL1BCR
SCHEMBL12006296 0.76 ABL1 (0.41) ALDH1A1MAPK1ABL1BCR
SCHEMBL12019742 0.75 ABL1 (0.40) ALDH1A1MAPK1ABL1BCR

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-2678342-A1 N-SUBSTITUTED OXAZINOPTERIDINES AND OXAZINOPTERIDINONES Takeda Pharmaceutical Company Limited (JP) 2014-01-01 EP disclosed
WO-2012148548-A1 N-SUBSTITUTED OXAZINOPTERIDINES AND OXAZINOPTERIDINONES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-11-01 WO disclosed