SCHEMBL19687653

SCHEMBL19687653

CC(C)(C)OC(=O)Nc1cc(C=O)sc1C(=O)O

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BRD9 Q9H8M2 1/20 0.37
LCK P06239 3/20 0.37
PTPN1 P18031 4/20 0.36
MAPT P10636 2/20 0.36
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
KMT2A Q03164 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
CNR2 P34972 1/20 0.35
CA1 P00915 2/20 0.35
CA2 P00918 1/20 0.35
CA12 O43570 1/20 0.34
CA9 Q16790 1/20 0.34
RXFP1 Q9HBX9 1/20 0.34
METAP1 P53582 1/20 0.34
BRD4 O60885 1/20 0.34

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
SCHEMBL4164656 0.88 RAF1 (0.41) MAPTALDH1A1
SCHEMBL3607693 0.80 LCK (0.42) BRD9LCKPTPN1CA1CA2
SCHEMBL668558 0.80 RAF1 (0.49) KMT2ARXFP1
SCHEMBL4774795 0.79 RAF1 (0.36)
SCHEMBL14402928 0.77 LCK (0.36) BRD9LCKPTPN1CNR2CA1
SCHEMBL22774675 0.76 LCK (0.36) BRD9LCKMAPTMEN1ALDH1A1
SCHEMBL6192110 0.75 LCK (0.38) BRD9LCKPTPN1CA1CA2
SCHEMBL4975602 0.73 PTPN1 (0.65) PTPN1MAPTKMT2A
SCHEMBL429230 0.71 PTPN2 (0.57) PTPN1MEN1ALDH1A1KMT2ASMN1; SMN2
SCHEMBL23274072 0.70 LCK (0.39) BRD9LCKSMN1; SMN2CA1CA2

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
WO-2018024602-A1 2,7-DIAZASPIRO[4.4]NONANES BAYER AKTIENGESELLSCHAFT (DE) 2018-02-08 WO disclosed
WO-2017205972-A1 SYSTEMS METHODS AND COMPOSITIONS FOR PREDICTING METASTASIS IN BLADDER CANCER GENOMEDX BIOSCIENCES, INC. (CA) 2017-12-07 WO disclosed