SCHEMBL21538588

SCHEMBL21538588

c1ccc(CN2CC[C@]23CN(c2ncnc4[nH]ccc24)CS3)cc1

nearest known ligand 0.62

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 7/20 0.62
JAK2 O60674 4/20 0.50
JAK1 P23458 4/20 0.50
TYK2 P29597 4/20 0.50
AKT2 P31751 11/20 0.49
GSK3B P49841 3/20 0.49
CYP2C9 P11712 2/20 0.49
AKT1 P31749 2/20 0.49
CYP2D6 P10635 1/20 0.49
RPS6KB1 P23443 1/20 0.49
ROCK2 O75116 2/20 0.45
KCNH2 Q12809 1/20 0.45
AKT3 Q9Y243 1/20 0.45
HTR2C P28335 1/20 0.45
KIT P10721 1/20 0.44

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
SCHEMBL21538581 0.81 JAK3 (0.90) JAK3JAK2JAK1TYK2AKT2
SCHEMBL1048640 0.79 JAK3 (0.83) JAK3JAK2JAK1TYK2AKT2
SCHEMBL318828 0.78 JAK3 (0.86) JAK3JAK2JAK1TYK2
SCHEMBL323138 0.77 JAK3 (0.76) JAK3AKT2GSK3BCYP2C9AKT1
SCHEMBL10206821 0.77 JAK3 (1.00) JAK3JAK2
SCHEMBL21518338 0.74 JAK3 (0.66) JAK3JAK2JAK1TYK2AKT2
SCHEMBL322327 0.74 JAK3 (0.63) JAK3JAK2JAK1TYK2AKT2
SCHEMBL2048915 0.69 AKT2 (0.70) JAK3JAK2JAK1TYK2AKT2
SCHEMBL1002738 0.69 AKT2 (0.77) AKT2GSK3BCYP2C9AKT1CYP2D6
SCHEMBL1789204 0.68 RPS6KB1 (0.72) JAK3AKT2GSK3BAKT1RPS6KB1

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-3560932-A1 METHOD FOR PRODUCING 7H-PYRROLO[2,3-D]PYRIMIDINE DERIVATIVE AND SYNTHETIC INTERMEDIATE OF SAME Japan Tobacco, Inc. (JP) 2019-10-30 EP disclosed