SCHEMBL29136771

SCHEMBL29136771

CC(NC(=O)OC(C)(C)C)c1cn2cc(C3CC3)cc(Br)c2n1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.35
TP53 P04637 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
TSHR P16473 1/20 0.34
HSD17B10 Q99714 1/20 0.34
AAK1 Q2M2I8 6/20 0.34
MEN1 O00255 1/20 0.33
SUV39H2 Q9H5I1 1/20 0.32
ACACB O00763 1/20 0.32
ALDH1A1 P00352 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
MMP1 P03956 1/20 0.31
TRPA1 O75762 1/20 0.31
IGF1R P08069 1/20 0.31
DGAT1 O75907 1/20 0.30

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
SCHEMBL24738194 1.00 KMT2A (0.35) KMT2ATP53SMN1; SMN2TSHRHSD17B10
SCHEMBL24739001 0.88 KMT2A (0.35) KMT2ATP53SMN1; SMN2TSHRHSD17B10
SCHEMBL29302545 0.81 MMP1 (0.34) KMT2ATP53SMN1; SMN2TSHRHSD17B10
SCHEMBL29302685 0.80 TP53 (0.33) KMT2ATP53SMN1; SMN2TSHRHSD17B10
SCHEMBL24739910 0.79 TP53 (0.33) KMT2ATP53SMN1; SMN2TSHRHSD17B10
SCHEMBL24738998 0.79 TP53 (0.31) TP53SMN1; SMN2
SCHEMBL24737437 0.79 CA1 (0.42) HSD17B10SUV39H2ALDH1A1IGF1R
SCHEMBL24737491 0.79 PPARA (0.31)
SCHEMBL29304600 0.78
SCHEMBL29879311 0.76 AAK1 (0.30) TP53SMN1; SMN2AAK1

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
CN-117355521-A Heteroaryl inhibitors of plasma kallikrein 武田药品工业株式会社 2024-01-05 CN disclosed