SCHEMBL19928672

SCHEMBL19928672

CCC(C)Nc1cc(N2CCNCC2)nc(C)n1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 1/20 0.40
CASP4 P49662 1/20 0.40
CASP5 P51878 1/20 0.40
ADRB1 P08588 1/20 0.39
NCF1 P14598 1/20 0.39
HRH4 Q9H3N8 5/20 0.39
PRKD1 Q15139 3/20 0.38
PRKD2 Q9BZL6 3/20 0.38
FLT3 P36888 7/20 0.38
AURKA O14965 2/20 0.38
KDR P35968 2/20 0.38
FLT1 P17948 1/20 0.38
KIT P10721 5/20 0.38
SRC P12931 3/20 0.38
ABL1 P00519 1/20 0.38
NTRK1 P04629 2/20 0.37
ITGB3 P05106 1/20 0.37
ITGA2B P08514 1/20 0.37

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
SCHEMBL19928663 0.86 HRH4 (0.51) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL19928666 0.80 SRC (0.53) FLT3AURKAKDRKITSRC
SCHEMBL16809209 0.79 NUDT1 (0.50) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL22457644 0.73 CASP1 (0.47) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL14702329 0.73 CASP1 (0.47) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL30376883 0.72 CASP1 (0.53) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL14538233 0.72 CASP1 (0.53) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL25493609 0.69 HRH4 (0.54) HRH4
SCHEMBL20905447 0.69 KMT2A (0.51) CASP1CASP4CASP5ADRB1NCF1
SCHEMBL18636739 0.69 HRH4 (0.64) HRH4

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
US-9908872-B2 Methods to treat lymphoplasmacytic lymphoma DANA-FARBER CANCER INSTITUTE, INC. (US) 2018-03-06 US disclosed