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Compound Detail

CHEMBL515466

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Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515466
Phase Preclinical
Structure Type MOL
InChI Key GZGRGXPFYDFNHF-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
6.35
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O2
MW 440.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.18

Activity Summary

Kd 2 meas. best 7.34
Ki 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 8.72 8.72 1.9 1
Ephrin type-A receptor 3
CHEMBL4954
 Kd 7.34 7.34 46.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Kd 6.91 6.91 122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Ki = 1.9 nM 8.72 Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{... 18602262
Ephrin type-A receptor 3 Kd = 46.0 nM 7.34 Binding affinity to human EPHA3 19035792
Tyrosine-protein kinase FRK Kd = 122.0 nM 6.91 Binding affinity to human FRK 19035792

Literature References

PubMed DOI Target Context # Activities
19035792 10.1021/jm8011036 Unchecked 8
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-4 2
19035792 10.1021/jm8011036 Mitogen-activated protein kinase kinase kinase kinase 4 2
19035792 10.1021/jm8011036 Atypical kinase COQ8B, mitochondrial 2
19035792 10.1021/jm8011036 Ephrin type-A receptor 3 2
19035792 10.1021/jm8011036 Tyrosine-protein kinase FRK 2
19035792 10.1021/jm8011036 RAC-gamma serine/threonine-protein kinase 1
19035792 10.1021/jm8011036 Protein kinase C alpha type 1
19035792 10.1021/jm8011036 RAC-beta serine/threonine-protein kinase 1
19035792 10.1021/jm8011036 Serine/threonine-protein kinase N2 1
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-5 1
19035792 10.1021/jm8011036 RAC-alpha serine/threonine-protein kinase 1
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-1 1
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-3 1
19035792 10.1021/jm8011036 cAMP-dependent protein kinase catalytic subunit PRKX 1
19035792 10.1021/jm8011036 Protein kinase C beta type 1
19035792 10.1021/jm8011036 Serine/threonine-protein kinase MRCK alpha 1
19035792 10.1021/jm8011036 Myotonin-protein kinase 1
19035792 10.1021/jm8011036 Serine/threonine-protein kinase 38-like 1
19035792 10.1021/jm8011036 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1

Data from ChEMBL 36 via Core Engine