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Compound Detail

CHEMBL305589

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CC(=O)[O-].COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305589
Phase Preclinical
Structure Type MOL
InChI Key YNZAJSGICHACDH-UHFFFAOYSA-N
Parent Compound CHEMBL1179292
Active Moiety CHEMBL1179292
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
3.92
ALogP
1
HBA
1
HBD
28.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O3
MW 350.42
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness 0.67

Activity Summary

IC50 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 89000.0 nM 4.05 Inhibition of Escherichia coli DdlB assessed as residual activity of the enzyme ... 21831641

Literature References

PubMed DOI Target Context # Activities
18691894 10.1016/j.bmc.2008.07.076 MDA-MB-231 7
8027977 10.1021/jm00039a007 Tumor Cell line 6
18691894 10.1016/j.bmc.2008.07.076 MDA-MB-468 5
18691894 10.1016/j.bmc.2008.07.076 ADMET 5
18691894 10.1016/j.bmc.2008.07.076 MCF7 5
8035425 10.1021/jm00040a010 Homo sapiens 3
8035426 10.1021/jm00040a011 A549 2
21831641 10.1016/j.bmc.2011.07.020 Unchecked 2
8035425 10.1021/jm00040a010 Unchecked 2
21831641 10.1016/j.bmc.2011.07.020 Staphylococcus aureus 2
21831641 10.1016/j.bmc.2011.07.020 Escherichia coli 2
8035426 10.1021/jm00040a011 CAKI-1 2
8035426 10.1021/jm00040a011 IGROV-1 2
8035426 10.1021/jm00040a011 Malme-3M 2
8035426 10.1021/jm00040a011 SF-268 2
8035426 10.1021/jm00040a011 COLO 205 2
8035426 10.1021/jm00040a011 DMS-114 2
8035426 10.1021/jm00040a011 CCRF-CEM 2
8035426 10.1021/jm00040a011 MOLT-4 1
8035426 10.1021/jm00040a011 RPMI-8226 1

Data from ChEMBL 36 via Core Engine