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Compound Detail

CHEMBL45827

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CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45827
Phase Preclinical
Structure Type MOL
InChI Key MKVMEJKNLUWFSQ-UHFFFAOYSA-N
13
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.5
MW (Da)
6.45
ALogP
6
HBA
3
HBD
95.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35Cl2N7O
MW 532.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

IC50 20 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.13 7.885 7.4 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.36 7.36 44.0 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 7.32 7.32 48.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.32 7.32 48.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.62 6.48 240.0 3
Unchecked
CHEMBL612545
 IC50 6.52 6.035 300.0 2
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 6.51 6.4033 310.0 3
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 6.44 6.44 360.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.44 6.44 360.0 1
HT-29
CHEMBL384
 IC50 6.05 6.05 900.0 1
C6
CHEMBL614657
 IC50 5.24 5.24 5800.0 1
HCT-8
CHEMBL613510
 IC50 4.79 4.79 16300.0 1
Protein kinase C (PKC)
CHEMBL2093867
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 7.4 nM 8.13 Ability to prevent phosphorylation of avian c-Src TK 11384237
Proto-oncogene tyrosine-protein kinase Src IC50 = 23.0 nM 7.64 Inhibition of chicken c-Src tyrosine kinase 9599227
Proto-oncogene tyrosine-protein kinase Src IC50 = 44.0 nM 7.36 Inhibition of C-src tyrosine kinase 9240345
Fibroblast growth factor receptor IC50 = 48.0 nM 7.32 Inhibition of Fibroblast growth factor receptor (FGFr) tyrosine kinase 9240345
Fibroblast growth factor receptor 1 IC50 = 48.0 nM 7.32 Ability to prevent phosphorylation of human fibroblast growth factor receptor 1 11384237
Fibroblast growth factor receptor IC50 = 48.0 nM 7.32 Inhibitory concentration of compound against human fibroblast growth factor rece... 9599227
Epidermal growth factor receptor IC50 = 240.0 nM 6.62 Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase 9240345
Unchecked IC50 = 300.0 nM 6.52 Inhibition of vascular smooth muscle cell (VSMC) proliferation at day 8 9240345
Platelet-derived growth factor receptor (PDGFr) IC50 = 310.0 nM 6.51 Inhibition of Platelet-derived growth factor receptor (PDGFr) tyrosine kinase in... 9240345
Platelet-derived growth factor receptor IC50 = 360.0 nM 6.44 Inhibitory concentration of compound against mouse Platelet-derived growth facto... 9599227
Platelet-derived growth factor receptor beta IC50 = 360.0 nM 6.44 Ability to prevent phosphorylation of isolated mouse PDGF receptor beta 11384237
Epidermal growth factor receptor IC50 = 390.0 nM 6.41 Inhibition of epidermal growth factor receptor 11384237
Epidermal growth factor receptor IC50 = 390.0 nM 6.41 Inhibition of human epidermal growth factor receptor 9599227
Platelet-derived growth factor receptor (PDGFr) IC50 = 450.0 nM 6.35 Inhibition of platelet derived growth factor (PDGF) stimulated PDGF-receptor aut... 9240345
Platelet-derived growth factor receptor (PDGFr) IC50 = 450.0 nM 6.35 Inhibition of PDGF receptor autophosphorylation in rat aortic vascular smooth mu... 11384237
HT-29 IC50 = 900.0 nM 6.05 Inhibition of human colon carcinoma HT-29 cell proliferation 11384237
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of MEK1/ERK (MAP Kinase kinase) in cascade assay 11384237
C6 IC50 = 5800.0 nM 5.24 Inhibition of C-6 rat glioma cell proliferation 11384237
HCT-8 IC50 = 16300.0 nM 4.79 Inhibition of human colon carcinoma HCT-8 cell proliferation 11384237
Protein kinase C (PKC) IC50 = 23000.0 nM 4.64 Inhibition of protein kinase C 11384237

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
17964795 10.1016/j.bmc.2007.10.024 Unchecked 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 ADMET 2
9240345 10.1021/jm970367n Platelet-derived growth factor receptor (PDGFr) 2
11384237 10.1021/jm0004291 Unchecked 1
11384237 10.1021/jm0004291 C6 1
11384237 10.1021/jm0004291 HT-29 1
11384237 10.1021/jm0004291 HCT-8 1
11384237 10.1021/jm0004291 Platelet-derived growth factor receptor (PDGFr) 1
11384237 10.1021/jm0004291 Protein kinase C (PKC) 1
11384237 10.1021/jm0004291 Cyclin-dependent kinase 4 1
11384237 10.1021/jm0004291 Insulin receptor 1
11384237 10.1021/jm0004291 Proto-oncogene tyrosine-protein kinase Src 1
11384237 10.1021/jm0004291 Fibroblast growth factor receptor 1 1
9240345 10.1021/jm970367n Unchecked 1
9240345 10.1021/jm970367n Insulin receptor 1
9240345 10.1021/jm970367n Proto-oncogene tyrosine-protein kinase Src 1
9240345 10.1021/jm970367n Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine