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Compound Detail

CHEMBL5574990

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c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)nc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574990
Phase Preclinical
Structure Type MOL
InChI Key VCZRYZZCLOMGOV-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
3.24
ALogP
9
HBA
2
HBD
95.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N9
MW 453.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myosin light chain kinase family member 4
CHEMBL5426
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 7.75 7.75 18.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.91 6.91 124.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 6.87 6.87 135.0 1
Kasumi 1
CHEMBL613988
 IC50 5.92 5.92 1190.0 1
MOLM-13
CHEMBL3706572
 IC50 5.87 5.87 1340.0 1
HEL
CHEMBL613888
 IC50 5.71 5.71 1930.0 1
HEK-293T
CHEMBL3706568
 IC50 4.93 4.93 11690.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myosin light chain kinase family member 4 IC50 = 2.0 nM 8.7 Inhibition of MYLK4 (unknown origin) in presence of ATP 38894933
Serine/threonine-protein kinase 17A IC50 = 18.0 nM 7.75 Inhibition of STK17A (unknown origin) in presence of ATP 38894933
Dual specificity protein kinase CLK4 IC50 = 124.0 nM 6.91 Inhibition of CLK4 (unknown origin) in presence of ATP 38894933
Serine/threonine-protein kinase TBK1 IC50 = 135.0 nM 6.87 Inhibition of TBK1 (unknown origin) in presence of ATP 38894933
Kasumi 1 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human Kasumi 1 cells assessed as inhibition o... 38894933
MOLM-13 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 38894933
HEL IC50 = 1930.0 nM 5.71 Antiproliferative activity against human HEL cells assessed as inhibition of cel... 38894933
HEK-293T IC50 = 11690.0 nM 4.93 Antiproliferative activity against human HEK293T cells assessed as inhibition of... 38894933

Literature References

PubMed DOI Target Context # Activities
38894933 10.1021/acsmedchemlett.4c00125 Serine/threonine-protein kinase 17A 2
38894933 10.1021/acsmedchemlett.4c00125 Myosin light chain kinase family member 4 2
38894933 10.1021/acsmedchemlett.4c00125 Dual specificity protein kinase CLK4 2
38894933 10.1021/acsmedchemlett.4c00125 Serine/threonine-protein kinase TBK1 2
38894933 10.1021/acsmedchemlett.4c00125 ADMET 2
38894933 10.1021/acsmedchemlett.4c00125 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
38894933 10.1021/acsmedchemlett.4c00125 Dual specificity protein kinase CLK2 1
38894933 10.1021/acsmedchemlett.4c00125 Cytochrome P450 1A2 1
38894933 10.1021/acsmedchemlett.4c00125 Cytochrome P450 2C9 1
38894933 10.1021/acsmedchemlett.4c00125 Cytochrome P450 2D6 1
38894933 10.1021/acsmedchemlett.4c00125 Cytochrome P450 3A4 1
38894933 10.1021/acsmedchemlett.4c00125 MOLM-13 1
38894933 10.1021/acsmedchemlett.4c00125 HEL 1
38894933 10.1021/acsmedchemlett.4c00125 Kasumi 1 1
38894933 10.1021/acsmedchemlett.4c00125 HEK-293T 1

Data from ChEMBL 36 via Core Engine