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Compound Detail

CHEMBL1173442

AIGIALOMYCIN D
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C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173442
Name AIGIALOMYCIN D
Phase Preclinical
Structure Type MOL
InChI Key NHAQNKDEUQPSIX-DXOCLGOBSA-N
11
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.12
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H22O6
MW 334.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.44

Activity Summary

IC50 9 meas. best 6.35
Kd 5 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Kd 6.8 6.8 160.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 Kd 6.58 6.58 260.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.52 6.52 300.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 6.35 6.35 450.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Kd 6.0 6.0 1000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.51 5.245 3100.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.22 5.22 6000.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.22 5.22 6000.0 1
Protein kinase C epsilon type
CHEMBL3582
 Kd 4.92 4.92 12000.0 1
Splenocyte
CHEMBL612422
 IC50 4.79 4.765 16300.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 4.68 4.68 21000.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 2 Kd = 160.0 nM 6.8 Inhibition of MNK2 24900361
Serine/threonine-protein kinase PLK4 Kd = 260.0 nM 6.58 Inhibition of PLK4 24900361
Receptor-type tyrosine-protein kinase FLT3 Kd = 300.0 nM 6.52 Inhibition of FLT3 24900361
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 450.0 nM 6.35 Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for... 24900361
Tyrosine-protein kinase receptor UFO Kd = 1000.0 nM 6.0 Inhibition of AXL 24900361
Plasmodium falciparum IC50 = 3100.0 nM 5.51 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum 3D... 20429578
Cyclin-dependent kinase 5 IC50 = 6000.0 nM 5.22 Inhibition of CDK5 24900361
Cyclin-dependent kinase 1 IC50 = 6000.0 nM 5.22 Inhibition of CDK1 24900361
Plasmodium falciparum IC50 = 10500.0 nM 4.98 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 20429578
Protein kinase C epsilon type Kd = 12000.0 nM 4.92 Inhibition of PRKCE 24900361
Splenocyte IC50 = 16300.0 nM 4.79 Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of... 33544615
Splenocyte IC50 = 18400.0 nM 4.74 Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of... 33544615
Cyclin-dependent kinase 2/cyclin A IC50 = 21000.0 nM 4.68 Inhibition of CDK2/cyclin A using 5-FAM-GGGPATPKKAKKL-COOH as substrate after 1 ... 24900361
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 40000.0 nM 4.4 Inhibition of MNK1 24900361

Literature References

PubMed DOI Target Context # Activities
20429578 10.1021/np900853n Vero 4
24900361 10.1021/ml200067t MAP kinase-interacting serine/threonine-protein kinase 2 3
33544615 10.1021/acs.jnatprod.0c01344 Splenocyte 3
20429578 10.1021/np900853n Plasmodium falciparum 2
24900361 10.1021/ml200067t Protein kinase C epsilon type 2
24900361 10.1021/ml200067t Serine/threonine-protein kinase PLK4 2
24900361 10.1021/ml200067t Receptor-type tyrosine-protein kinase FLT3 2
24900361 10.1021/ml200067t Tyrosine-protein kinase receptor UFO 2
24900361 10.1021/ml200067t Cyclin-dependent kinase 2/cyclin A 2
19299148 10.1016/j.bmc.2009.02.050 Plasmodium falciparum 1
21353539 10.1016/j.bmcl.2010.12.043 Artemia 1
24900361 10.1021/ml200067t Cyclin-dependent kinase 5 1
24900361 10.1021/ml200067t Cyclin-dependent kinase 1 1
24900361 10.1021/ml200067t MAP kinase-interacting serine/threonine-protein kinase 1 1

Data from ChEMBL 36 via Core Engine