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Compound Detail

CHEMBL5087558

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CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087558
Phase Preclinical
Structure Type MOL
InChI Key YCFFONJEHNSECY-UHFFFAOYSA-N
10
Targets
15
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.75
ALogP
7
HBA
2
HBD
89.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H25N5O3
MW 395.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

IC50 9 meas. best 7.31
EC50 4 meas. best 5.56
Kd 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase 17A
CHEMBL4525
 Kd 7.68 7.68 21.0 2
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 7.31 7.025 49.0 2
Unchecked
CHEMBL612545
 IC50 6.42 5.415 380.0 2
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.02 5.245 950.0 2
D-247MG
CHEMBL2366237
 EC50 5.56 5.56 2750.0 1
BMP-2-inducible protein kinase
CHEMBL4522
 IC50 5.1 5.1 8000.0 1
Serine/threonine-protein kinase 17B
CHEMBL3980
 IC50 5.08 5.08 8400.0 1
LN-229
CHEMBL4296459
 EC50 5.04 5.04 9200.0 1
T98G
CHEMBL614775
 EC50 4.98 4.98 10410.0 1
LN-18
CHEMBL4296458
 EC50 4.95 4.95 11230.0 1
Cyclin-G-associated kinase
CHEMBL4355
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase 17A Kd = 21.0 nM 7.68 Reverse ITC (compound as receptor). Domain start/stop: V50-P350 -
Serine/threonine-protein kinase 17A Kd = 21.0 nM 7.68 Binding affinity to human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to... 35608370
Serine/threonine-protein kinase 17A IC50 = 49.0 nM 7.31 Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 r... 35608370
Serine/threonine-protein kinase 17A IC50 = 182.0 nM 6.74 Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 r... 35608370
Unchecked IC50 = 380.0 nM 6.42 Inhibition of human CK2alpha2 using RRRDDDSDDD peptide as substrate in presence ... 35608370
Casein kinase II subunit alpha IC50 = 950.0 nM 6.02 Inhibition of human CK2alpha1 using RRRDDDSDDD peptide as substrate in presence ... 35608370
D-247MG EC50 = 2750.0 nM 5.56 Antiproliferative activity against human D-247MG cells assessed as reduction in ... 35608370
BMP-2-inducible protein kinase IC50 = 8000.0 nM 5.1 Inhibition of BIKE (unknown origin) transfected in HEK293T cells using NanoBRET ... 35608370
Serine/threonine-protein kinase 17B IC50 = 8400.0 nM 5.08 Inhibition of DRAK2 (unknown origin) transfected in HEK293T cells using NanoBRET... 35608370
LN-229 EC50 = 9200.0 nM 5.04 Antiproliferative activity against human LN-229 cells assessed as reduction in c... 35608370
T98G EC50 = 10410.0 nM 4.98 Antiproliferative activity against human T98G cells assessed as reduction in cel... 35608370
LN-18 EC50 = 11230.0 nM 4.95 Antiproliferative activity against human LN-18 cells assessed as reduction in ce... 35608370
Cyclin-G-associated kinase IC50 = 24000.0 nM 4.62 Inhibition of GAK (unknown origin) transfected in HEK293T cells using NanoBRET N... 35608370
Casein kinase II subunit alpha IC50 = 34000.0 nM 4.47 Inhibition of CK2alpha1(unknown origin) transfected in HEK293T cells using NanoB... 35608370
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of CK2alpha2 (unknown origin) transfected in HEK293T cells using Nano... 35608370

Literature References

PubMed DOI Target Context # Activities
35608370 10.1021/acs.jmedchem.2c00173 Unchecked 8
35608370 10.1021/acs.jmedchem.2c00173 Serine/threonine-protein kinase 17A 7
35608370 10.1021/acs.jmedchem.2c00173 HEK-293T 7
35608370 10.1021/acs.jmedchem.2c00173 U2OS 5
35608370 10.1021/acs.jmedchem.2c00173 Casein kinase II subunit alpha 3
- 10.6019/CHEMBL5069381 Serine/threonine-protein kinase 17A 2
35608370 10.1021/acs.jmedchem.2c00173 Serine/threonine-protein kinase 17B 2
35608370 10.1021/acs.jmedchem.2c00173 BMP-2-inducible protein kinase 2
35608370 10.1021/acs.jmedchem.2c00173 D-247MG 2
35608370 10.1021/acs.jmedchem.2c00173 LN-229 2
35608370 10.1021/acs.jmedchem.2c00173 LN-18 2
35608370 10.1021/acs.jmedchem.2c00173 T98G 2
35608370 10.1021/acs.jmedchem.2c00173 Cyclin-G-associated kinase 1
35608370 10.1021/acs.jmedchem.2c00173 AP2-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine