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Compound Detail

CHEMBL5283475

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CN1CCN(c2ccc(Nc3nccc(-c4ccccc4)n3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283475
Phase Preclinical
Structure Type MOL
InChI Key CWFRZEJQFAQELA-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
4.66
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3N5
MW 413.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

Kd 5 meas. best 6.37
IC50 1 meas. best 5.34
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PknB
CHEMBL1908385
 Kd 6.37 6.145 430.0 2
CDK4/Cyclin D3
CHEMBL3038472
 Kd 5.92 5.92 1200.0 1
Serine/threonine-protein kinase PknB
CHEMBL1908385
 Ki 5.89 5.89 1300.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Kd 5.55 5.55 2800.0 1
Serine/threonine-protein kinase PknB
CHEMBL1908385
 IC50 5.34 5.34 4600.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Kd 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PknB Kd = 430.0 nM 6.37 Binding affinity to Mycobacterium tuberculosis partial length PknB (M1 to G279 r... 35035774
Serine/threonine-protein kinase PknB Kd = 1200.0 nM 5.92 Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged... 35035774
CDK4/Cyclin D3 Kd = 1200.0 nM 5.92 Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in ma... 35035774
Serine/threonine-protein kinase PknB Ki = 1300.0 nM 5.89 Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... 35035774
Glycogen synthase kinase-3 beta Kd = 2800.0 nM 5.55 Binding affinity to human full length GSK-3 beta (M1 to T433 residues) expressed... 35035774
Serine/threonine-protein kinase PknB IC50 = 4600.0 nM 5.34 Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... 35035774
Serine/threonine-protein kinase pim-1 Kd = 5200.0 nM 5.28 Binding affinity to human partial length Pim1 (A15 to K313 residues ) expressed ... 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