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Compound Detail

CHEMBL4635883

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CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635883
Phase Preclinical
Structure Type MOL
InChI Key BWBUPDTUXQDHSX-AWEZNQCLSA-N
11
Targets
30
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.89
ALogP
7
HBA
3
HBD
123.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H31N7O
MW 397.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 30 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
 IC50 9.0 8.3683 1.0 6
Calcium/calmodulin-dependent protein kinase type 1G
CHEMBL5258
 IC50 9.0 8.305 1.0 4
Calcium/calmodulin-dependent protein kinase type 1B
CHEMBL3627592
 IC50 8.52 8.52 3.0 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
 IC50 8.1 7.995 8.0 8
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 IC50 7.6 7.6 25.0 2
Mitogen-activated protein kinase kinase kinase 11
CHEMBL2708
 IC50 5.56 5.56 2750.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.43 5.43 3700.0 1
Receptor-interacting serine/threonine-protein kinase 4
CHEMBL6083
 IC50 5.25 5.25 5690.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.22 5.22 6000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.0 5.0 10000.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 IC50 4.96 4.955 11000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2454.0 ng.hr.mL-1 Mus musculus
AUC 5408.0 ng.hr.mL-1 Mus musculus
AUC 913.0 ng.hr.mL-1 Rattus norvegicus
AUC 28923.0 ng.hr.mL-1 Mus musculus
AUC 49220.0 ng.hr.mL-1 Mus musculus
AUC 3058.0 ng.hr.mL-1 Rattus norvegicus
CL 13.7 mL.min-1.kg-1 Mus musculus
CL 36.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 1265.31 nM Mus musculus
Cmax 973.51 nM Mus musculus
Cmax 983.57 nM Rattus norvegicus
Cmax 5068.8 nM Mus musculus
Cmax 9538.9 nM Mus musculus
Cmax 500.59 nM Rattus norvegicus
F 44.0 % Mus musculus
F 118.0 % Mus musculus
F 100.0 % Mus musculus
F 67.5 % Rattus norvegicus
T1/2 8.3 hr Mus musculus
T1/2 5.9 hr Mus musculus
T1/2 7.7 hr Rattus norvegicus
T1/2 5.9 hr Mus musculus
T1/2 6.2 hr Mus musculus
T1/2 7.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase type 1G IC50 = 1.0 nM 9.0 Inhibition of human CAMK1G using KKALRRQETVDAL as substrate in presence of [gamm... 32433887
Calcium/calmodulin-dependent protein kinase type 1G IC50 = 1.0 nM 9.0 Affinity Biochemical interaction: (Enzymatic assay (Reaction Biology)) EUB000087... -
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 1.0 nM 9.0 Affinity Biochemical interaction: (Enzymatic assay (Reaction Biology)) EUB000087... -
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 1.0 nM 9.0 Inhibition of human CAMK1A using KKALRRQETVDAL as substrate in presence of [gamm... 32433887
Calcium/calmodulin-dependent protein kinase type 1B IC50 = 3.0 nM 8.52 Inhibition of human CAMK1B using KKALRRQETVDAL as substrate in presence of [gamm... 32433887
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 3.0 nM 8.52 Affinity Biochemical interaction: (Enzymatic assay (Reaction Biology)) EUB000087... -
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 8.0 nM 8.1 Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamm... 32433887
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 8.0 nM 8.1 Inhibition of recombinant human full-length His-tagged CAMK1D expressed in bacul... 32433887
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 8.0 nM 8.1 Affinity Biochemical interaction: (Enzymatic assay (Reaction Biology)) EUB000087... -
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 8.0 nM 8.1 Selectivity interaction (ADP-Glow assay) EUB0000878a CAMK1D -
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 8.0 nM 8.1 Biochemical CaMK1D Enzymatic Activity Assay: The following describes an ADP-Glo ... -
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 8.2 nM 8.09 Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB... -
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 11.0 nM 7.96 Affinity Phenotypic Cellular interaction: (Western Blot assay (autophophorylatio... -
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 11.0 nM 7.96 Affinity Phenotypic Cellular interaction: (Western Blot assay (autophophorylatio... -
Calcium/calmodulin-dependent protein kinase type 1G IC50 = 11.0 nM 7.96 Affinity Phenotypic Cellular interaction: (Western Blot assay (autophophorylatio... -
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 11.0 nM 7.96 Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 ce... 32433887
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 23.0 nM 7.64 Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB... -
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 25.0 nM 7.6 Inhibition of human MEK5 using ERK5 as substrate in presence of [gamma-33P]-ATP ... 32433887
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 25.0 nM 7.6 Selectivity interaction (Enzymatic assay (Reaction Biology)) EUB0000878a MAP2K5 -
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 29.0 nM 7.54 Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 346
- 10.6019/CHEMBL4689842 Fibroblast 346
- 10.6019/CHEMBL4689842 HEK-293T 344
32433887 10.1021/acs.jmedchem.9b01803 ADMET 39
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1D 5
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1 2
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1G 2
- 10.6019/CHEMBL5465560 Receptor-interacting serine/threonine-protein kinase 4 2
- 10.6019/CHEMBL5465560 Dual specificity mitogen-activated protein kinase kinase 5 2
- 10.6019/CHEMBL5465560 Mitogen-activated protein kinase kinase kinase 11 2
- 10.6019/CHEMBL5465560 Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma 2
32433887 10.1021/acs.jmedchem.9b01803 No relevant target 2
32433887 10.1021/acs.jmedchem.9b01803 Calcium/calmodulin-dependent protein kinase type 1B 2
- 10.6019/CHEMBL5445981 Calcium/calmodulin-dependent protein kinase type 1 2
- 10.6019/CHEMBL5446079 Calcium/calmodulin-dependent protein kinase type 1 2
32433887 10.1021/acs.jmedchem.9b01803 Mitogen-activated protein kinase kinase kinase 11 2
32433887 10.1021/acs.jmedchem.9b01803 Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma 2
32433887 10.1021/acs.jmedchem.9b01803 Dual specificity mitogen-activated protein kinase kinase 5 2
32433887 10.1021/acs.jmedchem.9b01803 Receptor-interacting serine/threonine-protein kinase 4 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1

Data from ChEMBL 36 via Core Engine