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Compound Detail

CHEMBL411278

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C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411278
Phase Preclinical
Structure Type MOL
InChI Key CSOMAHTTWTVBFL-OFBLZTNGSA-N
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.23
ALogP
6
HBA
4
HBD
133.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO7
MW 441.48
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.65

Activity Summary

Kd 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.57 7.57 27.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4414.8 ng.hr.mL-1 Mus musculus
AUC 662.22 ng.hr.mL-1 Mus musculus
CL 16.0 mL.min-1.kg-1 Mus musculus
CL 13.6 mL.min-1.g-1 Mus musculus
Cmax 20000.0 nM Mus musculus
Cmax 2100.0 nM Mus musculus
F 4.4 % Mus musculus
T1/2 3.5 hr Mus musculus
T1/2 3.2 hr Mus musculus
Vd 0.9 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 26.97 nM 7.57 Binding affinity to His6-tagged Escherichia coli FabF C163Q mutant expressed in ... 33738071

Literature References

PubMed DOI Target Context # Activities
31265289 10.1021/acs.jmedchem.9b00616 Unchecked 53
28237556 10.1016/j.bmc.2017.02.028 ADMET 17
29389125 10.1021/acs.jnatprod.7b00745 Staphylococcus aureus 12
28237556 10.1016/j.bmc.2017.02.028 Mus musculus 9
28043797 10.1016/j.bmcl.2016.12.016 Staphylococcus aureus 8
33738071 10.1021/acsmedchemlett.0c00653 Unchecked 7
28237556 10.1016/j.bmc.2017.02.028 Plasma 6
33738071 10.1021/acsmedchemlett.0c00653 Staphylococcus aureus 4
28237556 10.1016/j.bmc.2017.02.028 Liver 3
28237556 10.1016/j.bmc.2017.02.028 Kidney 3
30108968 10.1039/C8MD00081F Staphylococcus aureus 3
28237556 10.1016/j.bmc.2017.02.028 Lung 2
28237556 10.1016/j.bmc.2017.02.028 Brain 2
28237556 10.1016/j.bmc.2017.02.028 Unchecked 1
30925337 10.1016/j.ejmech.2019.03.026 Enterococcus faecium 1
34284106 10.1016/j.bmcl.2021.128270 Staphylococcus aureus 1
28237556 10.1016/j.bmc.2017.02.028 Micrococcus luteus 1
28237556 10.1016/j.bmc.2017.02.028 Staphylococcus aureus 1
27134119 10.1016/j.bmc.2016.04.026 Micrococcus luteus 1
28237556 10.1016/j.bmc.2017.02.028 No relevant target 1

Data from ChEMBL 36 via Core Engine