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Compound Detail

CHEMBL174488

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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)OCC4C=CC(n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174488
Phase Preclinical
Structure Type MOL
InChI Key QTYCOBPHZQCRJA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

583.6
MW (Da)
0.84
ALogP
11
HBA
2
HBD
156.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30FN5O8
MW 583.57
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.50

Activity Summary

EC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 100000.0 nM 4.0 Effective concentration of compound achieving 50% protection in CEM cell lines a... 14980640

Literature References

PubMed DOI Target Context # Activities
14980640 10.1016/j.bmcl.2004.01.007 Klebsiella pneumoniae 2
14980640 10.1016/j.bmcl.2004.01.007 Vibrio cholerae 2
14980640 10.1016/j.bmcl.2004.01.007 CCRF-CEM 2
14980640 10.1016/j.bmcl.2004.01.007 Pseudomonas aeruginosa 1
14980640 10.1016/j.bmcl.2004.01.007 Priestia megaterium 1
14980640 10.1016/j.bmcl.2004.01.007 Salmonella typhimurium 1
14980640 10.1016/j.bmcl.2004.01.007 Proteus mirabilis 1
14980640 10.1016/j.bmcl.2004.01.007 Proteus vulgaris 1
14980640 10.1016/j.bmcl.2004.01.007 Edwardsiella tarda 1
14980640 10.1016/j.bmcl.2004.01.007 Escherichia coli 1
14980640 10.1016/j.bmcl.2004.01.007 Vibrio parahaemolyticus 1
14980640 10.1016/j.bmcl.2004.01.007 Vibrio fluvialis 1
14980640 10.1016/j.bmcl.2004.01.007 Vibrio mimicus 1
14980640 10.1016/j.bmcl.2004.01.007 Staphylococcus aureus 1
14980640 10.1016/j.bmcl.2004.01.007 Morganella morganii 1
14980640 10.1016/j.bmcl.2004.01.007 Plesiomonas shigelloides 1
14980640 10.1016/j.bmcl.2004.01.007 Shigella boydii 1
14980640 10.1016/j.bmcl.2004.01.007 Shigella sonnei 1
14980640 10.1016/j.bmcl.2004.01.007 ADMET 1
14980640 10.1016/j.bmcl.2004.01.007 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine