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Compound Detail

CHEMBL5075360

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O=C(NCCCNc1ccnc(Nc2cccc(NC(=O)N3CCCC3)c2)n1)C1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075360
Phase Preclinical
Structure Type MOL
InChI Key PKEYNQACQWYICF-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
3.57
ALogP
6
HBA
4
HBD
111.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N7O2
MW 437.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.85

Activity Summary

IC50 7 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase 17B
CHEMBL3980
 IC50 6.79 6.79 161.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 6.49 6.065 325.0 2
AP2-associated protein kinase 1
CHEMBL3830
 IC50 6.41 6.41 390.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 6.32 6.32 481.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.14 6.14 720.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 6.11 6.11 769.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase 17B IC50 = 161.0 nM 6.79 Inhibition of recombinant human DRAK2 using KKRPQRRYSNVF as substrate after 120 ... 34333981
Serine/threonine-protein kinase 17A IC50 = 325.0 nM 6.49 Inhibition of recombinant human DRAK1 using KKLNRTLSFAEPG as substrate after 40 ... 34333981
AP2-associated protein kinase 1 IC50 = 390.0 nM 6.41 Inhibition of human AAK1 using peptide as substrate incubated for 120 mins in pr... 34333981
Serine/threonine-protein kinase SIK2 IC50 = 481.0 nM 6.32 Inhibition of recombinant human SIK2 (1 to 276 residues) using KKKVSRSGLYRSPSMPE... 34333981
Non-receptor tyrosine-protein kinase TYK2 IC50 = 720.0 nM 6.14 Inhibition of human TYK2 (875 to end residues) using GGMEDIYFEFMGGKKK as substra... 34333981
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 769.0 nM 6.11 Inhibition of full length recombinant human MKNK2 using myelin basic protein as ... 34333981
Serine/threonine-protein kinase 17A IC50 = 2311.0 nM 5.64 Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HE... 34333981

Literature References

PubMed DOI Target Context # Activities
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase 17A 2
34333981 10.1021/acs.jmedchem.1c00440 MAP/microtubule affinity-regulating kinase 3 1
34333981 10.1021/acs.jmedchem.1c00440 MAP/microtubule affinity-regulating kinase 4 1
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase TBK1 1
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase 17B 1
34333981 10.1021/acs.jmedchem.1c00440 AP2-associated protein kinase 1 1
34333981 10.1021/acs.jmedchem.1c00440 Non-receptor tyrosine-protein kinase TYK2 1
34333981 10.1021/acs.jmedchem.1c00440 Tyrosine-protein kinase JAK2 1
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase SIK2 1
34333981 10.1021/acs.jmedchem.1c00440 MAP kinase-interacting serine/threonine-protein kinase 2 1
34333981 10.1021/acs.jmedchem.1c00440 No relevant target 1
34333981 10.1021/acs.jmedchem.1c00440 ADMET 1
34333981 10.1021/acs.jmedchem.1c00440 BMP-2-inducible protein kinase 1

Data from ChEMBL 36 via Core Engine