SCHEMBL21729624

SCHEMBL21729624

C=C[C@@H]1CCCN(C(=O)CC#N)C1

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 16/20 0.39
JAK2 O60674 13/20 0.39
JAK1 P23458 10/20 0.39
TYK2 P29597 4/20 0.39
ALDH1A1 P00352 2/20 0.39
MEN1 O00255 1/20 0.39
MAPT P10636 1/20 0.39
KMT2A Q03164 1/20 0.39
LMNA P02545 1/20 0.36
KCNH2 Q12809 1/20 0.35
MAP3K12 Q12852 1/20 0.35

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
SCHEMBL20183292 0.80 ALDH1A1 (0.42) JAK3JAK2JAK1TYK2ALDH1A1
SCHEMBL18525632 0.78 CHRM2 (0.44) JAK3JAK2JAK1TYK2ALDH1A1
SCHEMBL13724137 0.76 JAK3 (0.44) JAK3JAK2JAK1TYK2ALDH1A1
SCHEMBL14426034 0.76 ALDH1A1 (0.63) ALDH1A1MEN1MAPTKMT2ALMNA
SCHEMBL22620113 0.76 JAK3 (0.44) JAK3JAK2JAK1TYK2ALDH1A1
SCHEMBL12957767 0.76 ALDH1A1 (0.63) ALDH1A1MEN1MAPTKMT2ALMNA
SCHEMBL14644693 0.76 ALDH1A1 (0.63) ALDH1A1MEN1MAPTKMT2ALMNA
SCHEMBL20590846 0.75 LMNA (0.33) ALDH1A1MEN1MAPTKMT2ALMNA
SCHEMBL22719629 0.75 LMNA (0.33) ALDH1A1MEN1MAPTKMT2ALMNA
SCHEMBL22370793 0.75 JAK2 (0.47) JAK3JAK2JAK1TYK2ALDH1A1

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-2020034987-A1 PRODRUG CONTAINING GLUCURONIDE DERIVATIVE OF JAK INHIBITOR, PREPARATION METHOD THEREFOR, AND USES THEREOF 江苏豪森药业集团有限公司 2020-02-20 WO disclosed