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Compound Detail

CHEMBL5187801

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Clc1ncc(Cl)c(-n2ccc3ncccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187801
Phase Preclinical
Structure Type MOL
InChI Key KBGCWMXCIHNWOI-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

265.1
MW (Da)
3.12
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H6Cl2N4
MW 265.10
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.61

Activity Summary

IC50 10 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 IC50 7.2 6.2667 63.1 9
Ribosomal protein S6 kinase alpha-4
CHEMBL3125
 IC50 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-5 IC50 = 63.1 nM 7.2 Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to ... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 125.89 nM 6.9 Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to ... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 200.0 nM 6.7 Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to ... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 199.53 nM 6.7 Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to ... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 398.11 nM 6.4 Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 73... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 398.11 nM 6.4 Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 73... 35859861
Ribosomal protein S6 kinase alpha-4 IC50 = 794.33 nM 6.1 Inhibition of MSK2 (unknown origin) FAM-PSKPAATRKRRWSAPESR-NH2 as substrate prei... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 1995.26 nM 5.7 Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 73... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 2511.89 nM 5.6 Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to ... 35859861
Ribosomal protein S6 kinase alpha-5 IC50 = 15848.93 nM 4.8 Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 73... 35859861

Literature References

PubMed DOI Target Context # Activities
35859861 10.1021/acsmedchemlett.2c00134 Ribosomal protein S6 kinase alpha-5 22
35859861 10.1021/acsmedchemlett.2c00134 No relevant target 3
35859861 10.1021/acsmedchemlett.2c00134 ADMET 2
35859861 10.1021/acsmedchemlett.2c00134 Ribosomal protein S6 kinase alpha-4 1
35859861 10.1021/acsmedchemlett.2c00134 Unchecked 1
35859861 10.1021/acsmedchemlett.2c00134 Ribosomal protein S6 kinase alpha-1 1
35859861 10.1021/acsmedchemlett.2c00134 Ribosomal protein S6 kinase alpha-3 1
35859861 10.1021/acsmedchemlett.2c00134 Serine/threonine-protein kinase PLK3 1

Data from ChEMBL 36 via Core Engine