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Compound Detail

CHEMBL1214998

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c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214998
Phase Preclinical
Structure Type MOL
InChI Key DIZACSOTRSXCHC-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.85
ALogP
6
HBA
2
HBD
66.0
PSA (Ų)
0.71
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 C23H28N6
MW 388.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

IC50 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 9.22 8.36 0.6 4
Unchecked
CHEMBL612545
 IC50 9.22 7.18 0.6 2
Serine/threonine-protein kinase D2
CHEMBL4900
 IC50 8.7 8.7 2.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.05 6.05 881.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.0 6.0 1000.0 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.63 5.63 2351.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 74.98 ng.hr.mL-1 Rattus norvegicus
AUC 747.12 ng.hr.mL-1 Rattus norvegicus
AUC 73.82 ng.hr.mL-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 128.0 nM Rattus norvegicus
Cmax 0.12 nM Rattus norvegicus
F 4.0 % Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase D1 IC50 = 0.6 nM 9.22 Inhibition of PKD1 by TR-FRET assay 20684591
Unchecked IC50 = 0.6 nM 9.22 Inhibition of PKD by TR-FRET assay 20684591
Serine/threonine-protein kinase D1 IC50 = 0.6 nM 9.22 Inhibition of PKD1 by TR-FRET assay 20684592
Serine/threonine-protein kinase D2 IC50 = 2.0 nM 8.7 Inhibition of PKD2 ( assessed as residual activity at 1 uM ) by TR-FRET assay 20684591
Serine/threonine-protein kinase D1 IC50 = 32.0 nM 7.5 Inhibition of PKD1 assessed as HDAC5 neuclear export 20684591
Serine/threonine-protein kinase D1 IC50 = 32.0 nM 7.5 Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export 20684592
Protein kinase C delta type IC50 = 881.0 nM 6.05 Inhibition of PKCdelta by TR-FRET assay 20684591
Protein kinase C alpha type IC50 = 1000.0 nM 6.0 Inhibition of PKCalpha by TR-FRET assay 20684591
Beta-1 adrenergic receptor IC50 = 2351.0 nM 5.63 Inhibition of beta-1 adrenoceptor ( assessed as residual activity at 1 uM ) 20684591
Unchecked IC50 = 7202.0 nM 5.14 Inhibition of alpha1 adrenoceptor ( assessed as residual activity at 1 uM ) 20684591

Literature References

PubMed DOI Target Context # Activities
20684591 10.1021/jm100075z Rattus norvegicus 15
20684592 10.1021/jm100076w Rattus norvegicus 6
20684591 10.1021/jm100075z Serine/threonine-protein kinase D1 5
20684591 10.1021/jm100075z ADMET 4
20684591 10.1021/jm100075z Plasma 4
20684591 10.1021/jm100075z Unchecked 3
20684591 10.1021/jm100075z Serine/threonine-protein kinase D2 2
20684592 10.1021/jm100076w Serine/threonine-protein kinase D1 2
20684592 10.1021/jm100076w Calcium/calmodulin-dependent protein kinase type II subunit beta 2
20684591 10.1021/jm100075z Protein kinase C delta type 2
20684591 10.1021/jm100075z Protein kinase C alpha type 1
20684592 10.1021/jm100076w Protein kinase C epsilon type 1
20684591 10.1021/jm100075z G protein-coupled receptor kinase 5 1
20684591 10.1021/jm100075z Serine/threonine-protein kinase SIK1 1
20684591 10.1021/jm100075z Serine/threonine-protein kinase MARK1 1
20684591 10.1021/jm100075z Calcium/calmodulin-dependent protein kinase type IV 1
20684591 10.1021/jm100075z Calcium/calmodulin-dependent protein kinase type II subunit delta 1
20684591 10.1021/jm100075z Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
20684591 10.1021/jm100075z Calcium/calmodulin-dependent protein kinase type II subunit beta 1
20684591 10.1021/jm100075z Calcium/calmodulin-dependent protein kinase type 1D 1

Data from ChEMBL 36 via Core Engine