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Compound Detail

CHEMBL1409113

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CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1409113
Phase Preclinical
Structure Type MOL
InChI Key QSYBDNXNOJIKML-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.72
ALogP
4
HBA
1
HBD
75.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4
MW 264.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 6.68
EC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 6.68 6.49 211.0 2
Cyclin-dependent kinase 8
CHEMBL5719
 IC50 6.3 6.3 500.0 2
Cyclin-dependent kinase 8/Cyclin-C
CHEMBL4296068
 EC50 5.85 5.85 1400.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.74 5.74 1834.0 1
Unchecked
CHEMBL612545
 EC50 5.11 4.885 7722.0 2
Cyclin-dependent kinase 19
CHEMBL6002
 IC50 4.52 4.52 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 211.0 nM 6.68 Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed i... 35536548
Cyclin-dependent kinase 8 IC50 = 500.0 nM 6.3 Inhibition of CDK8 (unknown origin) 29266937
CDK8/Cyclin C IC50 = 500.0 nM 6.3 Inhibition of recombinant full-length human His-tagged CDK8/cyclinC expressed in... 30594029
Cyclin-dependent kinase 8 IC50 = 500.0 nM 6.3 Inhibition of recombinant CDK8 (unknown origin) 35235745
Cyclin-dependent kinase 8/Cyclin-C EC50 = 1400.0 nM 5.85 Inhibition of CDK8/Cyclin-C in R848-stimulated mouse BMDC assessed as upregulati... 29266937
Heat shock factor protein 1 EC50 = 1834.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 7722.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 21936.0 nM 4.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Cyclin-dependent kinase 19 IC50 = 30000.0 nM 4.52 Inhibition of CDK19 (unknown origin) 29266937
Cyclin-dependent kinase 19 IC50 = 30000.0 nM 4.52 Inhibition of recombinant CDK19 (unknown origin) 35235745

Literature References

PubMed DOI Target Context # Activities
29266937 10.1021/acs.jmedchem.7b00901 Cyclin-dependent kinase 8 1
29266937 10.1021/acs.jmedchem.7b00901 Cyclin-dependent kinase 19 1
29266937 10.1021/acs.jmedchem.7b00901 Cyclin-dependent kinase 8/Cyclin-C 1
30594029 10.1016/j.ejmech.2018.11.076 CDK8/Cyclin C 1
30594029 10.1016/j.ejmech.2018.11.076 Cyclin-C/Cyclin-dependent kinase 19 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 8 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 19 1
35235745 10.1021/acs.jmedchem.1c02190 Unchecked 1
35536548 10.1021/acs.jmedchem.2c00356 BMDC 1
35536548 10.1021/acs.jmedchem.2c00356 Unchecked 1
35536548 10.1021/acs.jmedchem.2c00356 CDK8/Cyclin C 1

Data from ChEMBL 36 via Core Engine