SCHEMBL30397182

SCHEMBL30397182

O=C([C@@H]1CCc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2C1)N1CCCC1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPK3 P27361 12/20 0.37
PTK2 Q05397 1/20 0.35
P2RX7 Q99572 2/20 0.34
CCNK O75909 2/20 0.34
CCNE1 P24864 2/20 0.34
CDK2 P24941 2/20 0.34
CDK12 Q9NYV4 2/20 0.34
CCNT1 O60563 1/20 0.34
CDK9 P50750 1/20 0.34
ULK1 O75385 1/20 0.34
CDK7 P50613 1/20 0.33
CCNH P51946 1/20 0.33
MNAT1 P51948 1/20 0.33
LRRK2 Q5S007 2/20 0.32

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
SCHEMBL25418820 1.00 MAPK3 (0.37) MAPK3PTK2P2RX7CCNKCCNE1
SCHEMBL25524693 1.00 MAPK3 (0.37) MAPK3PTK2P2RX7CCNKCCNE1
SCHEMBL25524694 1.00 MAPK3 (0.37) MAPK3PTK2P2RX7CCNKCCNE1
SCHEMBL30396844 1.00 MAPK3 (0.37) MAPK3PTK2P2RX7CCNKCCNE1
SCHEMBL30397712 0.92 MAPK3 (0.39) MAPK3PTK2P2RX7CDK2ULK1
SCHEMBL25524691 0.92 MAPK3 (0.39) MAPK3PTK2P2RX7CDK2ULK1
SCHEMBL30397312 0.88 MAPK10 (0.35) MAPK3PTK2CCNKCDK2CDK12
SCHEMBL25419627 0.86 P2RX7 (0.40) MAPK3PTK2P2RX7CCNKCCNE1
SCHEMBL30398049 0.86 P2RX7 (0.40) MAPK3PTK2P2RX7CCNKCCNE1
SCHEMBL25532470 0.85 MAPK3 (0.36) MAPK3PTK2CCNKCDK2CDK12

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
WO-2023091726-A1 INHIBITORS OF CYCLIN‑DEPENDENT KINASE 12 (CDK12) SYROS PHARMACEUTICALS, INC. (US) 2023-05-25 WO disclosed