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Compound Detail

CHEMBL5303531

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CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5303531
Phase Preclinical
Structure Type MOL
InChI Key NASYEGAVCTZSDO-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
1.73
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN5O2S
MW 349.80
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.60

Activity Summary

Kd 3 meas. best 7.1
Ki 3 meas. best 6.68
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Death-associated protein kinase 2
CHEMBL3123
 Kd 7.1 7.1 79.0 1
Death-associated protein kinase 1
CHEMBL2558
 IC50 6.7 6.7 200.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 6.7 6.7 200.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 6.68 6.68 208.0 1
Death-associated protein kinase 3
CHEMBL2468
 Ki 6.58 6.58 260.0 1
Death-associated protein kinase 3
CHEMBL2468
 Kd 6.55 6.55 280.0 1
Death-associated protein kinase 1
CHEMBL2558
 Kd 6.52 6.52 300.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.53 5.53 2940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Death-associated protein kinase 2 Kd = 79.0 nM 7.1 Binding affinity to DAPK2 (unknown origin) assessed as dissociation constant 36645394
Serine/threonine-protein kinase pim-3 IC50 = 200.0 nM 6.7 Inhibition of PIM3 (unknown origin) by (33P-ATP) filter-binding assay 36645394
Death-associated protein kinase 1 IC50 = 200.0 nM 6.7 Inhibition of DAPK1 (unknown origin) by (33P-ATP) filter-binding assay 36645394
Serine/threonine-protein kinase pim-2 Ki = 208.0 nM 6.68 Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed i... 36645394
Death-associated protein kinase 3 Ki = 260.0 nM 6.58 Inhibition of human recombinant GST-fused DAPK3 (1 to 320 residues) expressed in... 36645394
Death-associated protein kinase 3 Kd = 280.0 nM 6.55 Binding affinity to DAPK3 (unknown origin) assessed as dissociation constant 36645394
Death-associated protein kinase 1 Kd = 300.0 nM 6.52 Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant 36645394
Serine/threonine-protein kinase pim-1 Ki = 2940.0 nM 5.53 Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed i... 36645394

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 3
36645394 10.1021/acs.jmedchem.2c01606 Serine/threonine-protein kinase pim-3 3
36645394 10.1021/acs.jmedchem.2c01606 Death-associated protein kinase 1 3
- 10.6019/CHEMBL5303304 HEK-293T 2
36645394 10.1021/acs.jmedchem.2c01606 Death-associated protein kinase 3 2
36645394 10.1021/acs.jmedchem.2c01606 Death-associated protein kinase 2 1
36645394 10.1021/acs.jmedchem.2c01606 Serine/threonine-protein kinase pim-1 1
36645394 10.1021/acs.jmedchem.2c01606 Serine/threonine-protein kinase pim-2 1

Data from ChEMBL 36 via Core Engine