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Compound Detail

CHEMBL3763358

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COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763358
Phase Preclinical
Structure Type MOL
InChI Key ZXNSGRMQSJUSGX-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
1.89
ALogP
10
HBA
1
HBD
123.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N7O3
MW 393.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

Kd 3 meas. best 7.39
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Kd 7.39 7.39 41.0 1
Serine/threonine-protein kinase Nek6
CHEMBL4309
 Kd 6.89 6.89 130.0 1
Serine/threonine-protein kinase Nek9
CHEMBL5257
 Kd 6.42 6.42 380.0 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.3 mL.min-1.kg-1 Canis lupus familiaris
CL 5.2 mL.min-1.kg-1 Homo sapiens
CL 11.7 mL.min-1.kg-1 Rattus norvegicus
CL 27.1 mL.min-1.kg-1 Mus musculus
Cmax 9500.0 nM Mus musculus
T1/2 19.0 hr Mus musculus
T1/2 4.0 hr Canis lupus familiaris
T1/2 4.0 hr Homo sapiens
T1/2 4.0 hr Rattus norvegicus
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Kd = 41.0 nM 7.39 Binding affinity to human TYK2 JH2 domain pseudokinase 26632965
Serine/threonine-protein kinase Nek6 Kd = 130.0 nM 6.89 Binding affinity to human NEK6 26632965
Serine/threonine-protein kinase Nek9 Kd = 380.0 nM 6.42 Inhibition of NEK9 (unknown origin) assessed as dissociation constant 30108900
Serine-protein kinase ATM IC50 = 1200.0 nM 5.92 Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence as... 26632965

Literature References

PubMed DOI Target Context # Activities
26632965 10.1021/acs.jmedchem.5b01092 Mus musculus 6
26632965 10.1021/acs.jmedchem.5b01092 Liver microsome 6
26632965 10.1021/acs.jmedchem.5b01092 No relevant target 4
26632965 10.1021/acs.jmedchem.5b01092 Molecular identity unknown 4
26632965 10.1021/acs.jmedchem.5b01092 Serine-protein kinase ATM 4
26632965 10.1021/acs.jmedchem.5b01092 Plasma 3
26632965 10.1021/acs.jmedchem.5b01092 ADMET 3
26632965 10.1021/acs.jmedchem.5b01092 Serine/threonine-protein kinase Nek6 2
26632965 10.1021/acs.jmedchem.5b01092 Non-receptor tyrosine-protein kinase TYK2 2
26632965 10.1021/acs.jmedchem.5b01092 Tyrosine-protein kinase ABL1 1
26632965 10.1021/acs.jmedchem.5b01092 Activin receptor type-1 1
26632965 10.1021/acs.jmedchem.5b01092 Mitotic checkpoint serine/threonine-protein kinase BUB1 1
26632965 10.1021/acs.jmedchem.5b01092 Dual specificity protein kinase CLK1 1
26632965 10.1021/acs.jmedchem.5b01092 Dual specificity protein kinase CLK2 1
26632965 10.1021/acs.jmedchem.5b01092 Dual specificity protein kinase CLK4 1
26632965 10.1021/acs.jmedchem.5b01092 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
26632965 10.1021/acs.jmedchem.5b01092 Cyclin-G-associated kinase 1
26632965 10.1021/acs.jmedchem.5b01092 Homeodomain-interacting protein kinase 3 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek7 1
26632965 10.1021/acs.jmedchem.5b01092 MCF7 1

Data from ChEMBL 36 via Core Engine