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Compound Detail

CHEMBL5811142

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C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(N)cc5)c4)nc3n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5811142
Phase Preclinical
Structure Type MOL
InChI Key IBOJVZMIACTCIV-CYBMUJFWSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.42
ALogP
7
HBA
3
HBD
119.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N7O2
MW 415.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 14 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 9.52 9.52 0.3 2
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.77 6.8025 1.7 4
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 8.7 8.7 2.0 2
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 7.75 6.564 18.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-6 IC50 = 0.3 nM 9.52 Kinase Assay: Radioisotope assays (SignalChem) were performed for the evaluation... -
Ribosomal protein S6 kinase alpha-6 IC50 = 0.3 nM 9.52 Kinase Assay: Radioisotope assays were performed for the evaluation of the kinas... -
Ribosomal protein S6 kinase alpha-3 IC50 = 1.7 nM 8.77 Kinase Assay: Radioisotope assays (SignalChem) were performed for the evaluation... -
Ribosomal protein S6 kinase alpha-3 IC50 = 1.7 nM 8.77 Kinase Assay: Radioisotope assays were performed for the evaluation of the kinas... -
Ribosomal protein S6 kinase alpha-1 IC50 = 2.0 nM 8.7 Kinase Assay: Radioisotope assays (SignalChem) were performed for the evaluation... -
Ribosomal protein S6 kinase alpha-1 IC50 = 2.0 nM 8.7 Kinase Assay: Radioisotope assays were performed for the evaluation of the kinas... -
Ribosomal protein S6 kinase alpha-2 IC50 = 18.0 nM 7.75 Kinase Assay: Radioisotope assays were performed for the evaluation of the kinas... -
Ribosomal protein S6 kinase alpha-2 IC50 = 20.0 nM 7.7 Kinase Assay: Radioisotope assays (SignalChem) were performed for the evaluation... -
Ribosomal protein S6 kinase alpha-2 IC50 = 20.0 nM 7.7 Kinase Assay: Radioisotope assays were performed for the evaluation of the kinas... -
Ribosomal protein S6 kinase alpha-3 IC50 = 12000.0 nM 4.92 Radioisotope assay: The assay was initiated by the addition of 33P-ATP and the r... -
Ribosomal protein S6 kinase alpha-2 IC50 = 12000.0 nM 4.92 Kinase Assay: Radioisotope assays (SignalChem) were performed for the evaluation... -
Ribosomal protein S6 kinase alpha-3 IC50 = 18000.0 nM 4.75 Radioisotope assay: The assay was initiated by the addition of 33P-ATP and the r... -
Ribosomal protein S6 kinase alpha-2 IC50 = 18000.0 nM 4.75 Kinase Assay: Radioisotope assays (SignalChem) were performed for the evaluation... -

Data from ChEMBL 36 via Core Engine