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Compound Detail

CHEMBL4303523

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CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303523
Phase Preclinical
Structure Type MOL
InChI Key SDGJBAUIGHSMRI-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
4.77
ALogP
8
HBA
2
HBD
91.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C25H29ClN6O3
MW 497.00
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.82

Activity Summary

IC50 10 meas. best 8.82
Kd 4 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 8.82 7.98 1.5 4
NUAK family SNF1-like kinase 2
CHEMBL5698
 IC50 7.0 7.0 100.0 3
Epidermal growth factor receptor
CHEMBL203
 Kd 6.89 5.805 130.0 4
Unchecked
CHEMBL612545
 IC50 6.05 6.05 900.0 1
BaF3
CHEMBL614524
 IC50 5.89 5.805 1290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NUAK family SNF1-like kinase 1 IC50 = 1.5 nM 8.82 Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherich... 33356242
NUAK family SNF1-like kinase 1 IC50 = 20.0 nM 7.7 Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherich... 33356242
NUAK family SNF1-like kinase 1 IC50 = 20.0 nM 7.7 Affinity Biochemical interaction (Radiometric kinase assay) EUB0000627a NUAK1 -
NUAK family SNF1-like kinase 1 IC50 = 20.0 nM 7.7 Inhibition of GST-tagged NUAK1 (unknown origin) expressed in HEK293 cells using ... 24171924
NUAK family SNF1-like kinase 2 IC50 = 100.0 nM 7.0 Inhibition of N-terminal GST-tagged human NUAK2 expressed in Escherichia coli DH... 33356242
NUAK family SNF1-like kinase 2 IC50 = 100.0 nM 7.0 Affinity Biochemical interaction (Radiometric kinase assay) EUB0000627a NUAK2 -
NUAK family SNF1-like kinase 2 IC50 = 100.0 nM 7.0 Inhibition of GST-tagged NUAK2 (unknown origin) expressed in HEK293 cells using ... 24171924
Epidermal growth factor receptor Kd = 130.0 nM 6.89 Binding affinity to EGFR L858R/T790M mutant (unknown origin) assessed as dissoci... 20033049
Unchecked IC50 = 900.0 nM 6.05 Inhibition of GST-tagged NUAK1 A195T (unknown origin) expressed in HEK293 cells ... 24171924
BaF3 IC50 = 1290.0 nM 5.89 Antiproliferative activity against mouse BaF3 cells harboring EGFR E746_A750/T79... 20033049
Epidermal growth factor receptor Kd = 1500.0 nM 5.82 Binding affinity to EGFR L858R mutant (unknown origin) assessed as dissociation ... 20033049
BaF3 IC50 = 1900.0 nM 5.72 Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... 20033049
Epidermal growth factor receptor Kd = 2200.0 nM 5.66 Binding affinity to EGFR T790M mutant (unknown origin) assessed as dissociation ... 20033049
Epidermal growth factor receptor Kd = 14000.0 nM 4.85 Binding affinity to wildtype EGFR (unknown origin) assessed as dissociation cons... 20033049

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 HEK-293T 8
- 10.6019/CHEMBL4689842 Fibroblast 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
33310286 10.1016/j.ejmech.2020.113080 U2OS 6
33310286 10.1016/j.ejmech.2020.113080 HCT-116 6
33310286 10.1016/j.ejmech.2020.113080 SW480 6
24171924 10.1042/bj20131152 NUAK family SNF1-like kinase 1 5
20033049 10.1038/nature08622 Epidermal growth factor receptor 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
24171924 10.1042/bj20131152 Unchecked 4
33356242 10.1021/acs.jmedchem.0c00533 NUAK family SNF1-like kinase 1 2
24171924 10.1042/bj20131152 MEF 2
24171924 10.1042/bj20131152 U2OS 2
20033049 10.1038/nature08622 BaF3 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine