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Compound Detail

CHEMBL4552310

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CCCS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552310
Phase Preclinical
Structure Type MOL
InChI Key JEESDCKVMQTTMP-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.73
ALogP
4
HBA
3
HBD
104.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O3S
MW 398.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

Ki 4 meas. best 7.92
IC50 3 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 Ki 7.92 7.92 12.0 1
BMP-2-inducible protein kinase
CHEMBL4522
 Ki 7.52 7.52 30.0 1
Serine/threonine-protein kinase 16
CHEMBL3938
 Ki 6.96 6.96 110.0 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 6.18 6.18 655.0 1
Cyclin-G-associated kinase
CHEMBL4355
 Ki 5.96 5.96 1100.0 1
BMP-2-inducible protein kinase
CHEMBL4522
 IC50 5.66 5.66 2180.0 1
Cyclin-G-associated kinase
CHEMBL4355
 IC50 5.03 5.03 9250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 12.0 nM 7.92 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
BMP-2-inducible protein kinase Ki = 30.0 nM 7.52 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
Serine/threonine-protein kinase 16 Ki = 110.0 nM 6.96 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
AP2-associated protein kinase 1 IC50 = 655.0 nM 6.18 Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknow... 32184967
Cyclin-G-associated kinase Ki = 1100.0 nM 5.96 Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... 32184967
BMP-2-inducible protein kinase IC50 = 2180.0 nM 5.66 Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unkno... 32184967
Cyclin-G-associated kinase IC50 = 9250.0 nM 5.03 Inhibition of tracer K5 binding to N-terminal nano luciferase-fused GAK (unknown... 32184967

Literature References

PubMed DOI Target Context # Activities
32184967 10.1021/acsmedchemlett.9b00399 AP2-associated protein kinase 1 2
32184967 10.1021/acsmedchemlett.9b00399 BMP-2-inducible protein kinase 2
32184967 10.1021/acsmedchemlett.9b00399 Cyclin-G-associated kinase 2
32184967 10.1021/acsmedchemlett.9b00399 Serine/threonine-protein kinase 16 2
32184967 10.1021/acsmedchemlett.9b00399 Unchecked 2
32184967 10.1021/acsmedchemlett.9b00399 U2OS 1
39140040 10.1021/acsmedchemlett.4c00219 Cyclin-dependent kinase-like 2 1
39140040 10.1021/acsmedchemlett.4c00219 AP2-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine