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Compound Detail

CHEMBL527026

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CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL527026
Phase Preclinical
Structure Type MOL
InChI Key PHNZIIMWDVXPGG-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

539.5
MW (Da)
6.16
ALogP
8
HBA
2
HBD
94.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25Cl2FN8
MW 539.45
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.15

Activity Summary

IC50 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 8.8 8.8 1.6 1
Blood
CHEMBL613416
 IC50 6.52 6.52 300.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.45 5.705 357.0 2
Unchecked
CHEMBL612545
 IC50 4.8 4.605 16000.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 4.78 4.78 16640.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.28 4.28 53000.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 4.2 4.2 63000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4841.0 ng.hr.mL-1 Rattus norvegicus
Cmax 958.38 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 1.6 nM 8.8 Inhibition of Tpl2 kinase by ELISA 19464884
Blood IC50 = 300.0 nM 6.52 Inhibition of LPS-induced TNFalpha production in human whole blood 19464884
Epidermal growth factor receptor IC50 = 357.0 nM 6.45 High Throughput Biochemical Assay: EGFR activity was measured using KinEASE (Cis... -
Epidermal growth factor receptor IC50 = 11000.0 nM 4.96 Inhibition of EGFR 19464884
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of p38 19464884
SARS-CoV-2 IC50 = 16640.0 nM 4.78 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 16640.0 nM 4.78 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of CAMK2 19464884
Proto-oncogene tyrosine-protein kinase Src IC50 = 53000.0 nM 4.28 Inhibition of Src 19464884
MAP kinase-activated protein kinase 2 IC50 = 63000.0 nM 4.2 Inhibition of MK2 19464884

Literature References

PubMed DOI Target Context # Activities
19464884 10.1016/j.bmcl.2009.05.009 Unchecked 11
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
19464884 10.1016/j.bmcl.2009.05.009 Rattus norvegicus 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19464884 10.1016/j.bmcl.2009.05.009 MAP kinase-activated protein kinase 2 1
19464884 10.1016/j.bmcl.2009.05.009 Proto-oncogene tyrosine-protein kinase Src 1
19464884 10.1016/j.bmcl.2009.05.009 Epidermal growth factor receptor 1
19464884 10.1016/j.bmcl.2009.05.009 No relevant target 1
19464884 10.1016/j.bmcl.2009.05.009 Mitogen-activated protein kinase kinase kinase 8 1
19464884 10.1016/j.bmcl.2009.05.009 ADMET 1
19464884 10.1016/j.bmcl.2009.05.009 Blood 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine