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Compound Detail

CHEMBL2070615

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CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070615
Phase Preclinical
Structure Type MOL
InChI Key WUCYRTXFXRZKSV-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.49
ALogP
8
HBA
2
HBD
114.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N7O2S
MW 461.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

IC50 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LIM domain kinase 1
CHEMBL3836
 IC50 9.0 7.1557 1.0 7
LIM domain kinase 2
CHEMBL5932
 IC50 7.42 6.725 38.0 6
Dual specificity testis-specific protein kinase 2
CHEMBL2069163
 IC50 6.6 6.6 252.0 1
LIM domain kinase 1/2
CHEMBL3885599
 IC50 6.34 6.34 457.1 1
Dual specificity testis-specific protein kinase 1
CHEMBL5604
 IC50 6.34 6.34 455.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.g-1 Homo sapiens
CL 10.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LIM domain kinase 1 IC50 = 1.0 nM 9.0 Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells -
LIM domain kinase 2 IC50 = 38.0 nM 7.42 Inhibition of LIMK2 22902653
LIM domain kinase 2 IC50 = 38.0 nM 7.42 Inhibition of human LIMK1 (312 to 638 residues) expressed in Sf9 cells using dex... 29908439
LIM domain kinase 1 IC50 = 54.0 nM 7.27 Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 p... -
LIM domain kinase 1 IC50 = 56.23 nM 7.25 Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated... 36205722
LIM domain kinase 1 IC50 = 58.0 nM 7.24 Inhibition of LIMK1 22902653
LIM domain kinase 1 IC50 = 58.0 nM 7.24 Inhibition of human LIMK1 (321 to 647 residues) expressed in Sf9 cells using dex... 29908439
LIM domain kinase 2 IC50 = 134.9 nM 6.87 Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated... 36205722
Dual specificity testis-specific protein kinase 2 IC50 = 252.0 nM 6.6 Inhibition of TESK2 22902653
LIM domain kinase 1 IC50 = 354.81 nM 6.45 Inhibition of recombinant LIMK1(unknown origin) expressed in HEK293 cells using ... 36205722
Dual specificity testis-specific protein kinase 1 IC50 = 455.0 nM 6.34 Inhibition of TESK1 22902653
LIM domain kinase 1/2 IC50 = 457.09 nM 6.34 Inhibition of LIMK1/LIMK2 in human SH-SY5Y cells assessed as effect on phospho c... 36205722
LIM domain kinase 2 IC50 = 467.74 nM 6.33 Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using ... 36205722
LIM domain kinase 2 IC50 = 696.0 nM 6.16 Inhibition of LIMK2 (unknown origin) -
LIM domain kinase 2 IC50 = 707.95 nM 6.15 Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue... 36205722
LIM domain kinase 1 IC50 = 2290.87 nM 5.64 Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue... 36205722

Literature References

PubMed DOI Target Context # Activities
22902653 10.1016/j.bmcl.2012.07.002 LIM domain kinase 2 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 2 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1 3
- 10.1039/C1MD00138H No relevant target 3
22902653 10.1016/j.bmcl.2012.07.002 LIM domain kinase 1 2
22902653 10.1016/j.bmcl.2012.07.002 HT-1080 2
22902653 10.1016/j.bmcl.2012.07.002 Mast/stem cell growth factor receptor Kit 2
- 10.1039/C1MD00138H LIM domain kinase 1 2
29908439 10.1016/j.ejmech.2018.06.016 LIM domain kinase 2 1
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1/2 1
- 10.1039/C1MD00138H Liver 1
- 10.1039/C1MD00138H Liver microsome 1
- 10.1039/C1MD00138H LIM domain kinase 2 1
22902653 10.1016/j.bmcl.2012.07.002 Mitogen-activated protein kinase 14 1
22902653 10.1016/j.bmcl.2012.07.002 Angiopoietin-1 receptor 1
22902653 10.1016/j.bmcl.2012.07.002 TGF-beta receptor type-1 1
22902653 10.1016/j.bmcl.2012.07.002 Serine/threonine-protein kinase 36 1
22902653 10.1016/j.bmcl.2012.07.002 Epithelial discoidin domain-containing receptor 1 1
22902653 10.1016/j.bmcl.2012.07.002 Activin receptor type-1B 1
22902653 10.1016/j.bmcl.2012.07.002 Dual specificity testis-specific protein kinase 2 1

Data from ChEMBL 36 via Core Engine