SCHEMBL23780643

SCHEMBL23780643

NC1=NC(N)C(CCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)([N+](=O)[O-])C=C1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 6/20 0.60
GSK3A P49840 4/20 0.60
CDK1 P06493 3/20 0.60
CCNB2 O95067 2/20 0.39
CCNB1 P14635 2/20 0.39
CCNB3 Q8WWL7 2/20 0.39
CNR1 P21554 1/20 0.33
CNR2 P34972 1/20 0.33
IDO1 P14902 1/20 0.32
PIK3CA P42336 1/20 0.31
PIK3CB P42338 1/20 0.31
PIK3CG P48736 1/20 0.31
PRKCQ Q04759 1/20 0.31
RPS6KB1 P23443 1/20 0.31
CDK2 P24941 1/20 0.31
LIMK1 P53667 1/20 0.31
TAOK1 Q7L7X3 1/20 0.31
SLK Q9H2G2 1/20 0.31
CLK4 Q9HAZ1 1/20 0.31
CSNK1G1 Q9HCP0 1/20 0.31

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
Hydrochloric Acid SCHEMBL18813497 0.99 GSK3B (0.59) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL4417355 0.83 GSK3B (0.59) GSK3BGSK3ACDK1CCNB2CCNB1
Hydrochloric Acid SCHEMBL4425167 0.82 GSK3B (0.59) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL5076231 0.77 GSK3B (0.38) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL29356298 0.75 GSK3B (1.00) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL14672557 0.75 GSK3B (1.00) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL29358332 0.75 GSK3B (1.00) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL3607008 0.75 PIK3CA (0.33) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL23780644 0.75 GSK3B (0.69) GSK3BGSK3ACDK1CCNB2CCNB1
Hydrochloric Acid SCHEMBL25380092 0.75 GSK3B (0.98) GSK3BGSK3ACDK1CCNB2CCNB1

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
US-20210275595-A1 NAÏVE HUMAN EMBRYONIC VASCULAR PROGENITOR CELLS AND METHODS OF TREATMENT THE JOHNS HOPKINS UNIVERSITY 2021-09-09 US claimed
US-20220228111-A1 NOCICEPTOR DIFFERENTIATION FROM HUMAN PLURIPOTENT STEM CELLS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2022-07-21 US disclosed