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Compound Detail

CHEMBL4522276

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CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522276
Phase Preclinical
Structure Type MOL
InChI Key IIKPYJZUOZRTIB-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.65
ALogP
4
HBA
3
HBD
104.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H26N4O3S
MW 426.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 7.68
Ki 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.68 7.68 21.0 1
AP2-associated protein kinase 1
CHEMBL3830
 Ki 7.52 7.52 30.0 1
Cyclin-dependent kinase-like 2
CHEMBL5728
 IC50 7.37 6.7833 43.0 3
BMP-2-inducible protein kinase
CHEMBL4522
 Ki 7.23 7.23 59.0 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 6.8 6.0867 160.0 3
BMP-2-inducible protein kinase
CHEMBL4522
 IC50 6.5 5.64 320.0 3
Serine/threonine-protein kinase 16
CHEMBL3938
 Ki 6.35 6.35 450.0 1
Cyclin-G-associated kinase
CHEMBL4355
 Ki 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 21.0 nM 7.68 Inhibition of FLAG-tagged full-length recombinant wild-type mouse CDKL5 expresse... 39140040
AP2-associated protein kinase 1 Ki = 30.0 nM 7.52 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
Cyclin-dependent kinase-like 2 IC50 = 43.0 nM 7.37 Inhibition of FLAG-tagged full-length recombinant wild-type human CDKL2 expresse... 39140040
BMP-2-inducible protein kinase Ki = 59.0 nM 7.23 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
AP2-associated protein kinase 1 IC50 = 160.0 nM 6.8 Inhibition of AAK1 (unknown origin) by radiometric assay 39140040
Cyclin-dependent kinase-like 2 IC50 = 230.0 nM 6.64 Inhibition of CDKL2 (unknown origin) by radiometric assay 39140040
BMP-2-inducible protein kinase IC50 = 320.0 nM 6.5 Inhibition of BMP2K (unknown origin) by radiometric assay 39140040
Serine/threonine-protein kinase 16 Ki = 450.0 nM 6.35 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
Cyclin-dependent kinase-like 2 IC50 = 460.0 nM 6.34 Displacement of tracer K10 from N-terminal NLuc-fused full-length CDKL2 (unknown... 39140040
AP2-associated protein kinase 1 IC50 = 1530.0 nM 5.82 Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknow... 32184967
AP2-associated protein kinase 1 IC50 = 2300.0 nM 5.64 Displacement of tracer K10 from N-terminal NLuc-fused AAK1 (1 to 353 residues)(u... 39140040
Cyclin-G-associated kinase Ki = 3900.0 nM 5.41 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
BMP-2-inducible protein kinase IC50 = 5700.0 nM 5.24 Displacement of tracer K10 from N-terminal NLuc-fused BMP2K (1 to 367 residues)(... 39140040
BMP-2-inducible protein kinase IC50 = 6550.0 nM 5.18 Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unkno... 32184967

Literature References

PubMed DOI Target Context # Activities
39140040 10.1021/acsmedchemlett.4c00219 Unchecked 14
39140040 10.1021/acsmedchemlett.4c00219 Cyclin-dependent kinase-like 2 9
39140040 10.1021/acsmedchemlett.4c00219 AP2-associated protein kinase 1 4
39140040 10.1021/acsmedchemlett.4c00219 Cyclin-dependent kinase-like 3 3
39140040 10.1021/acsmedchemlett.4c00219 Cyclin-dependent kinase-like 1 3
39140040 10.1021/acsmedchemlett.4c00219 BMP-2-inducible protein kinase 3
32184967 10.1021/acsmedchemlett.9b00399 BMP-2-inducible protein kinase 2
39140040 10.1021/acsmedchemlett.4c00219 Cyclin-dependent kinase-like 5 2
39140040 10.1021/acsmedchemlett.4c00219 Serine/threonine-protein kinase RIO1 2
39140040 10.1021/acsmedchemlett.4c00219 Dual specificity mitogen-activated protein kinase kinase 5 2
39140040 10.1021/acsmedchemlett.4c00219 SRSF protein kinase 1 2
39140040 10.1021/acsmedchemlett.4c00219 SRSF protein kinase 3 2
39140040 10.1021/acsmedchemlett.4c00219 Serine/threonine-protein kinase PRP4 homolog 2
39140040 10.1021/acsmedchemlett.4c00219 G protein-coupled receptor kinase 4 2
39140040 10.1021/acsmedchemlett.4c00219 Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha 2
32184967 10.1021/acsmedchemlett.9b00399 Serine/threonine-protein kinase 16 2
32184967 10.1021/acsmedchemlett.9b00399 Cyclin-G-associated kinase 2
32184967 10.1021/acsmedchemlett.9b00399 AP2-associated protein kinase 1 2
32184967 10.1021/acsmedchemlett.9b00399 U2OS 1
39140040 10.1021/acsmedchemlett.4c00219 Cyclin-dependent kinase-like 4 1

Data from ChEMBL 36 via Core Engine