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Compound Detail

CHEMBL327687

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CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327687
Phase Preclinical
Structure Type MOL
InChI Key DKZBKKHAGYCGJG-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
1.92
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N3O3
MW 317.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.85

Activity Summary

Ki 7 meas. best 7.26
IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase III PolC-type
CHEMBL3897
 Ki 7.26 7.21 55.0 4
Unchecked
CHEMBL612545
 IC50 7.2 7.2 63.0 1
Unchecked
CHEMBL612545
 Ki 7.2 7.2 63.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4800.0 ng.hr.mL-1 Mus musculus
AUC 7775.0 ng.hr.mL-1 Mus musculus
AUC 20233.33 ng.hr.mL-1 Mus musculus
Cmax 166986.99 nM Mus musculus
Cmax 16068.56 nM Mus musculus
Cmax 40959.07 nM Mus musculus
T1/2 0.55 hr Mus musculus
T1/2 0.4883 hr Mus musculus
T1/2 - hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase III PolC-type Ki = 55.0 nM 7.26 Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H... 16250666
Unchecked IC50 = 63.0 nM 7.2 Inhibition of recombinant Bacillus subtilis DNA polymerase 3C expressed in Esche... 31221610
DNA polymerase III PolC-type Ki = 63.0 nM 7.2 Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was deter... 12801236
DNA polymerase III PolC-type Ki = 63.0 nM 7.2 Inhibition of Bacillus subtilis DNA polymerase 3C 17074800
Unchecked Ki = 63.0 nM 7.2 Inhibition of Bacillus subtilis DNA polymerase 3C assessed as incorporation of [... 21684746
DNA polymerase III PolC-type Ki = 66.0 nM 7.18 Binding affinity to Bacillus subtilis DNA polymerase3C 16480282

Literature References

PubMed DOI Target Context # Activities
17074800 10.1128/aac.01311-05 Staphylococcus aureus 13
16250666 10.1021/jm050517r ADMET 11
17074800 10.1128/aac.01311-05 Unchecked 6
17074800 10.1128/aac.01311-05 Streptococcus pneumoniae 6
16250666 10.1021/jm050517r Staphylococcus aureus 6
17074800 10.1128/aac.01311-05 Bacillus subtilis 4
17074800 10.1128/aac.01311-05 Enterococcus faecium 4
17074800 10.1128/aac.01311-05 Enterococcus faecalis 4
21684746 10.1016/j.bmcl.2011.05.093 Staphylococcus aureus 4
21684746 10.1016/j.bmcl.2011.05.093 Unchecked 3
16480282 10.1021/jm0510023 Staphylococcus aureus 3
12801236 10.1021/jm020591z Staphylococcus aureus 3
16250666 10.1021/jm050517r Enterococcus faecium 2
31221610 10.1016/j.bmc.2019.06.017 Staphylococcus aureus 2
21684746 10.1016/j.bmcl.2011.05.093 Enterococcus faecium 2
17074800 10.1128/aac.01311-05 Bacillus thuringiensis 2
16480282 10.1021/jm0510023 Enterococcus faecium 2
12801236 10.1021/jm020591z Enterococcus faecalis 2
17074800 10.1128/aac.01311-05 Bacillus cereus 2
17074800 10.1128/aac.01311-05 Escherichia coli 2

Data from ChEMBL 36 via Core Engine