General Information of the Compound
Compound ID
CP0451006
Compound Name
CHEMBL4759319
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Formula
C17H21N7O
Molecular Weight
339.403
Canonical SMILES
COc1ccc(cc1)-n1nnc2cnc(N[C@H]3CC[C@H](N)CC3)nc12
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InChI
InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-
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InChIKey
OYCSZJFCBXZCDD-HAQNSBGRSA-N
Physicochemical Property
logP
1.9009
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
103.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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ChEMBL ID
CHEMBL4759319
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02162, Mitogen-activated protein kinase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  3
1
IC50 = 300 nM
   TI
   LI
   LO
   TS
2
IC50 = 504 nM
   TI
   LI
   LO
   TS
3
Kd = 890 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 549 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 300 nM