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Compound Detail

CHEMBL1210423

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COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210423
Phase Preclinical
Structure Type MOL
InChI Key UFKVTMVFNCOIKU-UHFFFAOYSA-M
Parent Compound CHEMBL1229205
Active Moiety CHEMBL1229205
7
Targets
10
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
7.98
ALogP
8
HBA
1
HBD
99.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H39N4NaO4S
MW 646.79
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.66

Activity Summary

IC50 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 1
Arachidonate 5-lipoxygenase-activating protein
CHEMBL4550
 IC50 8.7 8.7 2.0 1
Blood
CHEMBL613561
 IC50 8.4 7.99 4.0 2
Blood
CHEMBL613615
 IC50 7.96 7.535 11.0 2
Blood
CHEMBL613416
 IC50 7.09 6.94 81.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.35 5.35 4500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.06 5.06 8800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 63000.0 ng.hr.mL-1 Rattus norvegicus
CL 3.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 30600.0 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.6 nM 9.22 Inhibition of A23817-induced LTB4 synthesis in human leukocytes 20566292
Arachidonate 5-lipoxygenase-activating protein IC50 = 2.0 nM 8.7 Binding affinity to FLAP in human PMN by radioligand displacement assay 20566292
Blood IC50 = 4.0 nM 8.4 Inhibition of A23817-induced LTB4 synthesis in mouse whole blood after 4 hrs 20566292
Blood IC50 = 11.0 nM 7.96 Inhibition of A23817-induced LTB4 synthesis in rat whole blood after 4 hrs 20566292
Blood IC50 = 26.0 nM 7.58 Inhibition of A23817-induced LTB4 synthesis in mouse whole blood after 15 mins 20566292
Blood IC50 = 78.0 nM 7.11 Inhibition of A23817-induced LTB4 synthesis in rat whole blood after 15 mins 20566292
Blood IC50 = 81.0 nM 7.09 Inhibition of A23817-induced LTB4 synthesis in human whole blood after 5 hrs 20566292
Blood IC50 = 161.0 nM 6.79 Inhibition of A23817-induced LTB4 synthesis in human whole blood after 15 mins 20566292
Cytochrome P450 2C9 IC50 = 4500.0 nM 5.35 Inhibition of CYP2C9 20566292
Cytochrome P450 3A4 IC50 = 8800.0 nM 5.06 Inhibition of CYP3A4 20566292

Literature References

PubMed DOI Target Context # Activities
20566292 10.1016/j.bmcl.2010.06.011 Mus musculus 11
20566292 10.1016/j.bmcl.2010.06.011 Blood 6
22059882 10.1021/jm2008369 Rattus norvegicus 6
20566292 10.1016/j.bmcl.2010.06.011 Rattus norvegicus 5
20566292 10.1016/j.bmcl.2010.06.011 No relevant target 3
20566292 10.1016/j.bmcl.2010.06.011 Arachidonate 5-lipoxygenase-activating protein 1
20566292 10.1016/j.bmcl.2010.06.011 Unchecked 1
20566292 10.1016/j.bmcl.2010.06.011 Cytochrome P450 3A4 1
20566292 10.1016/j.bmcl.2010.06.011 Cytochrome P450 2D6 1
20566292 10.1016/j.bmcl.2010.06.011 Cytochrome P450 2C9 1
20566292 10.1016/j.bmcl.2010.06.011 Prostaglandin G/H synthase 1 1
20566292 10.1016/j.bmcl.2010.06.011 Prostaglandin G/H synthase 2 1
20566292 10.1016/j.bmcl.2010.06.011 Plasma 1

Data from ChEMBL 36 via Core Engine