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Compound Detail

CHEMBL4226806

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N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226806
Phase Preclinical
Structure Type MOL
InChI Key XBJCNHGQFJFCOY-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
3.16
ALogP
4
HBA
1
HBD
61.6
PSA (Ų)
0.79
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 C17H14N4
MW 274.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.40

Activity Summary

IC50 6 meas. best 7.46
EC50 2 meas. best 6.3
Kd 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 7.46 6.7333 35.0 3
Cyclin-dependent kinase 19
CHEMBL6002
 Kd 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 IC50 6.46 6.23 349.0 2
Cyclin-dependent kinase 8/19
CHEMBL3885556
 EC50 6.3 6.3 500.0 1
CDK8/CDK19
CHEMBL4888455
 EC50 6.3 6.3 500.0 1
Cyclin-dependent kinase inhibitor 1
CHEMBL5021
 IC50 6.19 6.19 640.0 1
Cyclin-dependent kinase 8
CHEMBL5719
 Kd 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 35.0 nM 7.46 Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyc... 35114084
CDK8/Cyclin C IC50 = 280.0 nM 6.55 Inhibition of CDK8/CCNC (unknown origin) using RBER-IRStide as substrate in pres... 29266937
Cyclin-dependent kinase 19 Kd = 310.0 nM 6.51 Binding affinity to wild-type partial length human CDK11 (M1 to N360 residues) e... 30594029
Unchecked IC50 = 349.0 nM 6.46 Inhibition of NF kappa B dependent CDK8/CDK19 in HEK293 cell incubated for 3 hrs... 35114084
CDK8/CDK19 EC50 = 500.0 nM 6.3 Inhibition of CDK8/CDK19 assessed as rescue of proliferation of RPS19-deficient ... -
Cyclin-dependent kinase 8/19 EC50 = 500.0 nM 6.3 The CDK8/CDK19 Inhibitor DBA-8 Rescues Proliferation of RPS19-Deficient Erythroi... -
Cyclin-dependent kinase inhibitor 1 IC50 = 640.0 nM 6.19 Inhibition of p21 (unknown origin)-induced transcription in human HT1080 p21-9-C... 29266937
CDK8/Cyclin C IC50 = 640.0 nM 6.19 Inhibition of CDK8/Cyclin C (unknown origin) using RBER-IRStide as substrate by ... 33257171
Cyclin-dependent kinase 8 Kd = 830.0 nM 6.08 Binding affinity to wild-type partial length human CDK8 (M1 to T360 residues) ex... 30594029
Unchecked IC50 = 994.0 nM 6.0 Inhibition of CDK8/CDK19 in MV4-11 cells and measured after 7 days by Spectra ma... 35114084

Literature References

PubMed DOI Target Context # Activities
35114084 10.1021/acs.jmedchem.1c01951 Unchecked 2
29266937 10.1021/acs.jmedchem.7b00901 CDK8/Cyclin C 1
29266937 10.1021/acs.jmedchem.7b00901 Cyclin-dependent kinase inhibitor 1 1
30594029 10.1016/j.ejmech.2018.11.076 Cyclin-dependent kinase 8 1
30594029 10.1016/j.ejmech.2018.11.076 Cyclin-dependent kinase 19 1
35114084 10.1021/acs.jmedchem.1c01951 CDK8/Cyclin C 1
33257171 10.1016/j.ejmech.2020.113043 CDK8/Cyclin C 1

Data from ChEMBL 36 via Core Engine