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Compound Detail

CHEMBL5314359

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C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5314359
Phase Preclinical
Structure Type MOL
InChI Key KWOXKQSTIUMDIS-SHZCTIMHSA-M
Parent Compound CHEMBL1359
Active Moiety CHEMBL1359
1
Targets
1
Activities
1
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
0.94
ALogP
7
HBA
5
HBD
156.3
PSA (Ų)
0.36
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 C22H26N3NaO8S
MW 515.52
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-binding cassette sub-family C member 2
CHEMBL5748
 IC50 4.25 4.25 56200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3709.06 ng.hr.mL-1 Rattus norvegicus
AUC - - Rattus norvegicus
AUC 237.76 ng.hr.mL-1 Rattus norvegicus
AUC - - Rattus norvegicus
AUC - - Rattus norvegicus
AUC - - Canis lupus familiaris
AUC 665.73 ng.hr.mL-1 Canis lupus familiaris
AUC - - Canis lupus familiaris
AUC - - Canis lupus familiaris
AUC 4232.13 ng.hr.mL-1 Canis lupus familiaris
F 0.7 % Rattus norvegicus
F 0.7 % Rattus norvegicus
F - % Canis lupus familiaris
F - % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-binding cassette sub-family C member 2 IC50 = 56200.0 nM 4.25 Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as... 23956101

Literature References

PubMed DOI Target Context # Activities
14643334 10.1016/j.bmcl.2003.09.039 Escherichia coli 15
14643334 10.1016/j.bmcl.2003.09.039 Klebsiella pneumoniae 10
25265501 10.1021/jm500879a Canis familiaris 7
25265501 10.1021/jm500879a Rattus norvegicus 7
14643334 10.1016/j.bmcl.2003.09.039 Pseudomonas aeruginosa 4
25265501 10.1021/jm500879a Plasma 4
14643334 10.1016/j.bmcl.2003.09.039 Salmonella enteritidis 4
11181899 - ATP-dependent translocase ABCB1 3
14643334 10.1016/j.bmcl.2003.09.039 Salmonella typhimurium 3
25265501 10.1021/jm500879a ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
14643334 10.1016/j.bmcl.2003.09.039 Shigella flexneri 1
14643334 10.1016/j.bmcl.2003.09.039 Shigella sonnei 1
14643334 10.1016/j.bmcl.2003.09.039 Enterobacter cloacae 1
14643334 10.1016/j.bmcl.2003.09.039 Klebsiella oxytoca 1
25265501 10.1021/jm500879a No relevant target 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 2 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 3 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 4 1

Data from ChEMBL 36 via Core Engine