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Compound Detail

CHEMBL5283441

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CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283441
Phase Preclinical
Structure Type MOL
InChI Key UWDRPHXOMMPVSE-UHFFFAOYSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
4.71
ALogP
6
HBA
1
HBD
57.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClF3N6
MW 448.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.65

Activity Summary

Kd 6 meas. best 7.33
IC50 2 meas. best 5.96
Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PknB
CHEMBL1908385
 Kd 7.33 7.325 47.0 2
Serine/threonine-protein kinase PknB
CHEMBL1908385
 Ki 6.54 6.54 290.0 1
CDK4/Cyclin D3
CHEMBL3038472
 Kd 6.36 6.36 440.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 6.16 6.16 690.0 1
Serine/threonine-protein kinase PknB
CHEMBL1908385
 IC50 5.96 5.96 1100.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Kd 5.66 5.66 2200.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Kd 5.58 5.58 2600.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PknB Kd = 47.0 nM 7.33 Binding affinity to Mycobacterium tuberculosis partial length PknB (M1 to G279 r... 35035774
Serine/threonine-protein kinase PknB Kd = 48.0 nM 7.32 Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged... 35035774
Serine/threonine-protein kinase PknB Ki = 290.0 nM 6.54 Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... 35035774
CDK4/Cyclin D3 Kd = 440.0 nM 6.36 Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in ma... 35035774
Serine/threonine-protein kinase mTOR Kd = 690.0 nM 6.16 Binding affinity to human partial length mTOR (L1382 to W2549 residues) expresse... 35035774
Serine/threonine-protein kinase PknB IC50 = 1100.0 nM 5.96 Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... 35035774
Serine/threonine-protein kinase pim-1 Kd = 2200.0 nM 5.66 Binding affinity to human partial length Pim1 (A15 to K313 residues ) expressed ... 35035774
Glycogen synthase kinase-3 beta Kd = 2600.0 nM 5.58 Binding affinity to human full length GSK-3 beta (M1 to T433 residues) expressed... 35035774
Cyclin-dependent kinase 2/cyclin A IC50 = 7200.0 nM 5.14 Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP... 35035774

Literature References

PubMed DOI Target Context # Activities
35035774 10.1021/acsmedchemlett.0c00580 Serine/threonine-protein kinase PknB 4
35035774 10.1021/acsmedchemlett.0c00580 Mycobacterium tuberculosis 2
35035774 10.1021/acsmedchemlett.0c00580 Cyclin-dependent kinase 2/cyclin A 1
35035774 10.1021/acsmedchemlett.0c00580 CDK4/Cyclin D3 1
35035774 10.1021/acsmedchemlett.0c00580 Glycogen synthase kinase-3 beta 1
35035774 10.1021/acsmedchemlett.0c00580 Serine/threonine-protein kinase mTOR 1
35035774 10.1021/acsmedchemlett.0c00580 Serine/threonine-protein kinase pim-1 1
35035774 10.1021/acsmedchemlett.0c00580 No relevant target 1
35035774 10.1021/acsmedchemlett.0c00580 THP-1 1
35035774 10.1021/acsmedchemlett.0c00580 ADMET 1

Data from ChEMBL 36 via Core Engine