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Compound Detail

CHEMBL3774885

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Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCOCC5)cc34)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774885
Phase Preclinical
Structure Type MOL
InChI Key FGWWXXXOMYTMPD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.03
ALogP
5
HBA
1
HBD
76.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 8
CHEMBL5719
 IC50 7.96 7.96 11.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 mL.min-1.g-1 Homo sapiens
CL 48.0 mL.min-1.g-1 Rattus norvegicus
CL 59.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 4.0 nM 8.4 Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cy... 26852363
Cyclin-dependent kinase 8 IC50 = 11.0 nM 7.96 Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cell... 26852363

Literature References

PubMed DOI Target Context # Activities
26852363 10.1016/j.bmcl.2016.01.062 Unchecked 7
26852363 10.1016/j.bmcl.2016.01.062 Tyrosine-protein kinase ABL1 6
26852363 10.1016/j.bmcl.2016.01.062 Epidermal growth factor receptor 5
26852363 10.1016/j.bmcl.2016.01.062 Mast/stem cell growth factor receptor Kit 5
26852363 10.1016/j.bmcl.2016.01.062 Serine/threonine-protein kinase Chk2 3
26852363 10.1016/j.bmcl.2016.01.062 ADMET 3
26852363 10.1016/j.bmcl.2016.01.062 Angiopoietin-1 receptor 3
26852363 10.1016/j.bmcl.2016.01.062 Proto-oncogene tyrosine-protein kinase Src 3
26852363 10.1016/j.bmcl.2016.01.062 Proto-oncogene tyrosine-protein kinase receptor Ret 3
26852363 10.1016/j.bmcl.2016.01.062 Platelet-derived growth factor receptor alpha 3
26852363 10.1016/j.bmcl.2016.01.062 Fibroblast growth factor receptor 1 2
26852363 10.1016/j.bmcl.2016.01.062 Receptor-type tyrosine-protein kinase FLT3 2
26852363 10.1016/j.bmcl.2016.01.062 Macrophage colony-stimulating factor 1 receptor 2
26852363 10.1016/j.bmcl.2016.01.062 Fibroblast growth factor receptor 2 2
26852363 10.1016/j.bmcl.2016.01.062 Protein kinase C beta type 2
26852363 10.1016/j.bmcl.2016.01.062 Mitogen-activated protein kinase 1 2
26852363 10.1016/j.bmcl.2016.01.062 Hepatocyte growth factor receptor 2
26852363 10.1016/j.bmcl.2016.01.062 cGMP-dependent protein kinase 1 2
26852363 10.1016/j.bmcl.2016.01.062 Liver microsome 2
26852363 10.1016/j.bmcl.2016.01.062 Insulin-like growth factor 1 receptor 2

Data from ChEMBL 36 via Core Engine