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Compound Detail

CHEMBL1933288

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C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933288
Phase Preclinical
Structure Type MOL
InChI Key ZHMXXVNQAFCXKK-QGZVFWFLSA-N
17
Targets
31
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.89
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H30N6O2
MW 458.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.02

Activity Summary

IC50 31 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 9.0 8.472 1.0 5
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.96 8.96 1.1 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.8 7.8 16.0 2
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 7.46 7.46 35.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 7.28 7.28 52.0 1
Nischarin
CHEMBL3923
 IC50 7.01 7.01 97.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.95 6.95 112.0 2
Serine/threonine-protein kinase D2
CHEMBL4900
 IC50 6.86 6.86 139.0 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.79 6.79 161.0 2
Serine/threonine-protein kinase D3
CHEMBL2595
 IC50 6.66 6.66 219.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.5 6.5 320.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.29 6.29 512.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.15 6.15 714.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.04 6.04 914.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.02 6.02 956.0 2
Adenosine receptor A2a
CHEMBL251
 IC50 5.85 5.85 1420.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 5.74 5.74 1820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 1.0 nM 9.0 Inhibition of human RSK2 in MCF7 cells 36898330
Ribosomal protein S6 kinase alpha-3 IC50 = 1.0 nM 9.0 Inhibition of human RSK2 22056746
Ribosomal protein S6 kinase alpha-2 IC50 = 1.1 nM 8.96 Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to... -
Ribosomal protein S6 kinase alpha-3 IC50 = 1.1 nM 8.96 Affinity Biochemical interaction (Kinase Glo Plus assay (Promega; 0.75 µM ATP)) ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 16.0 nM 7.8 Inhibition of human LRRK2 22056746
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 16.0 nM 7.8 Selectivity interaction (SelectScreen (Invitrogen)) EUB0000679a LRRK2 -
Ribosomal protein S6 kinase alpha-3 IC50 = 20.0 nM 7.7 Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell... 22056746
Ribosomal protein S6 kinase alpha-3 IC50 = 20.0 nM 7.7 Affinity Phenotypic Cellular interaction (Steady Glo Luciferase assay (Promega; ... -
Serine/threonine-protein kinase D1 IC50 = 35.0 nM 7.46 Inhibition of human PRKD1 22056746
Serine/threonine-protein kinase D1 IC50 = 35.0 nM 7.46 Selectivity interaction (SelectScreen (Invitrogen)) EUB0000679a PRKD1 -
Alpha-1B adrenergic receptor IC50 = 52.0 nM 7.28 Selectivity interaction (Enzyme panel (receptors, ion channels, other enzymes)) ... -
Nischarin IC50 = 97.0 nM 7.01 Selectivity interaction (Enzyme panel (receptors, ion channels, other enzymes)) ... -
Dual specificity protein kinase CLK2 IC50 = 112.0 nM 6.95 Inhibition of human CLK2 22056746
Dual specificity protein kinase CLK2 IC50 = 112.0 nM 6.95 Selectivity interaction (SelectScreen (Invitrogen)) EUB0000679a CLK2 -
Serine/threonine-protein kinase D2 IC50 = 139.0 nM 6.86 Selectivity interaction (SelectScreen (Invitrogen)) EUB0000679a PRKD2 -
Serine/threonine-protein kinase D2 IC50 = 139.0 nM 6.86 Inhibition of human PRKD2 22056746
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 161.0 nM 6.79 Inhibition of human RET 22056746
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 161.0 nM 6.79 Selectivity interaction (SelectScreen (Invitrogen)) EUB0000679a RET -
Serine/threonine-protein kinase D3 IC50 = 219.0 nM 6.66 Inhibition of human PRKD3 22056746
Serine/threonine-protein kinase D3 IC50 = 219.0 nM 6.66 Selectivity interaction (SelectScreen (Invitrogen)) EUB0000679a PRKD3 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
22056746 10.1016/j.bmcl.2011.10.029 Unchecked 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 7
- 10.6019/CHEMBL4689842 HEK-293T 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22056746 10.1016/j.bmcl.2011.10.029 Ribosomal protein S6 kinase alpha-3 2
22056746 10.1016/j.bmcl.2011.10.029 Platelet-derived growth factor receptor alpha 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
22056746 10.1016/j.bmcl.2011.10.029 Receptor-type tyrosine-protein kinase FLT3 1
22056746 10.1016/j.bmcl.2011.10.029 Dual specificity protein kinase CLK2 1
22056746 10.1016/j.bmcl.2011.10.029 Dual specificity protein kinase CLK1 1
22056746 10.1016/j.bmcl.2011.10.029 Proto-oncogene tyrosine-protein kinase receptor Ret 1
22056746 10.1016/j.bmcl.2011.10.029 Serine/threonine-protein kinase D3 1
22056746 10.1016/j.bmcl.2011.10.029 Serine/threonine-protein kinase D2 1
22056746 10.1016/j.bmcl.2011.10.029 Serine/threonine-protein kinase D1 1
22056746 10.1016/j.bmcl.2011.10.029 Leucine-rich repeat serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine