Sugi Predict

Sugi Predict / Compounds / SCHEMBL5247900

SCHEMBL5247900

SCHEMBL5247900

CCNC(=O)c1ccc(-n2cc(C(=O)NCCCO)nn2)c(OCCCCCCF)c1

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ SMPD1 P17405 1/20 0.44
▸ ACKR3 P25106 2/20 0.39
▸ BRD4 O60885 3/20 0.38
▸ CNR2 P34972 2/20 0.37
▸ TP53 P04637 1/20 0.37
▸ DRD2 P14416 2/20 0.36
▸ DRD3 P35462 2/20 0.36
▸ DRD4 P21917 1/20 0.36
▸ IRAK4 Q9NWZ3 1/20 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
SCHEMBL5247618 0.97 SMPD1 (0.43) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5244720 0.92 KMT2A (0.43) SMPD1
SCHEMBL5243860 0.92 SMPD1 (0.42) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5244569 0.92 SMPD1 (0.41) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5245521 0.91 SMPD1 (0.41) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5244512 0.91 SMPD1 (0.42) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5246108 0.90 BRD4 (0.47) BRD4CNR2DRD2DRD3
SCHEMBL5245729 0.90 SMPD1 (0.40) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5247137 0.90 SMPD1 (0.40) SMPD1ACKR3BRD4CNR2TP53
SCHEMBL5246678 0.90 SMPD1 (0.39) SMPD1ACKR3BRD4DRD2DRD3

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
EP-1867331-A1 TRIAZOLE DERIVATIVE AND THE USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2007-12-19 — — EP disclosed