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Compound Detail

CHEMBL3103192

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CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103192
Phase Preclinical
Structure Type MOL
InChI Key FBMJGDCKBKUMJF-UHFFFAOYSA-N
13
Targets
14
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.27
ALogP
9
HBA
4
HBD
136.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N9O
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.89

Activity Summary

IC50 13 meas. best 8.4
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 8.4 8.4 4.0 1
Death-associated protein kinase 3
CHEMBL2468
 IC50 8.0 8.0 10.0 1
Death-associated protein kinase 2
CHEMBL3123
 IC50 8.0 8.0 10.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 7.4 7.4 40.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 IC50 7.4 7.4 40.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.4 7.4 40.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.4 7.4 40.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 7.4 7.4 40.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 IC50 7.4 7.4 40.0 1
Homeodomain-interacting protein kinase 3
CHEMBL4577
 IC50 7.4 7.4 40.0 1
Homeodomain-interacting protein kinase 1
CHEMBL5427
 IC50 7.4 7.4 40.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 7.37 7.37 43.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.g-1 Homo sapiens
Fu 0.39 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 4.0 nM 8.4 Inhibition of CK2 in human DLD1 HA-myr-AKT1 cells assessed as suppression of AKT... 26985319
Death-associated protein kinase 3 IC50 = 10.0 nM 8.0 Inhibition of Dapk3 (unknown origin) at by quantitative PCR 26985319
Death-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of Dapk2 (unknown origin) by quantitative PCR 26985319
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 40.0 nM 7.4 Inhibition of Dyrk4 (unknown origin) by quantitative PCR 26985319
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 40.0 nM 7.4 Inhibition of Dyrk3 (unknown origin) by quantitative PCR 26985319
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 40.0 nM 7.4 Inhibition of Dyrk2 (unknown origin) by quantitative PCR 26985319
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 40.0 nM 7.4 Inhibition of Dyrk1b (unknown origin) by quantitative PCR 26985319
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 40.0 nM 7.4 Inhibition of Dyrk1a (unknown origin) by quantitative PCR 26985319
Homeodomain-interacting protein kinase 4 IC50 = 40.0 nM 7.4 Inhibition of Hipk4 (unknown origin) by quantitative PCR 26985319
Homeodomain-interacting protein kinase 3 IC50 = 40.0 nM 7.4 Inhibition of Hipk3 (unknown origin) by quantitative PCR 26985319
Homeodomain-interacting protein kinase 2 IC50 = 40.0 nM 7.4 Inhibition of Hipk2 (unknown origin) by quantitative PCR 26985319
Homeodomain-interacting protein kinase 1 IC50 = 40.0 nM 7.4 Inhibition of Hipk1 (unknown origin) by quantitative PCR 26985319
Unchecked IC50 = 43.0 nM 7.37 Inhibition of CK2 in mouse L-Wnt3a cells assessed as suppression of Wnt3a-mediat... 26985319

Literature References

PubMed DOI Target Context # Activities
26985319 10.1021/acsmedchemlett.5b00452 Mus musculus 7
26985319 10.1021/acsmedchemlett.5b00452 NON-PROTEIN TARGET 7
26985319 10.1021/acsmedchemlett.5b00452 Casein kinase II subunit alpha 3
26985319 10.1021/acsmedchemlett.5b00452 Homeodomain-interacting protein kinase 2 2
26985319 10.1021/acsmedchemlett.5b00452 Homeodomain-interacting protein kinase 3 2
26985319 10.1021/acsmedchemlett.5b00452 Homeodomain-interacting protein kinase 4 2
26985319 10.1021/acsmedchemlett.5b00452 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
26985319 10.1021/acsmedchemlett.5b00452 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
26985319 10.1021/acsmedchemlett.5b00452 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
26985319 10.1021/acsmedchemlett.5b00452 Dual specificity tyrosine-phosphorylation-regulated kinase 3 2
26985319 10.1021/acsmedchemlett.5b00452 Dual specificity tyrosine-phosphorylation-regulated kinase 4 2
26985319 10.1021/acsmedchemlett.5b00452 Death-associated protein kinase 2 2
26985319 10.1021/acsmedchemlett.5b00452 Death-associated protein kinase 3 2
26985319 10.1021/acsmedchemlett.5b00452 Homeodomain-interacting protein kinase 1 2
26985319 10.1021/acsmedchemlett.5b00452 Unchecked 2
26985319 10.1021/acsmedchemlett.5b00452 Molecular identity unknown 1
26985319 10.1021/acsmedchemlett.5b00452 Hepatocyte 1
26985319 10.1021/acsmedchemlett.5b00452 Liver microsome 1
26985319 10.1021/acsmedchemlett.5b00452 Casein kinase II 1
24900617 10.1021/ml400410p Casein kinase II subunit alpha' 1

Data from ChEMBL 36 via Core Engine