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Compound Detail

CHEMBL1411862

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O=C(NCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1411862
Phase Preclinical
Structure Type MOL
InChI Key JCKIKRVDPZFUHY-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.26
ALogP
6
HBA
3
HBD
113.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O4
MW 364.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 7 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.32 6.32 476.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.24 6.24 578.8 1
GroEL/GroES
CHEMBL4106139
 IC50 5.85 5.315 1400.0 4
HSP60/HSP10
CHEMBL4106131
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 476.0 nM 6.32 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 578.78 nM 6.24 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
GroEL/GroES IC50 = 1400.0 nM 5.85 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 2600.0 nM 5.58 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 6500.0 nM 5.19 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
HSP60/HSP10 IC50 = 15000.0 nM 4.82 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775

Literature References

PubMed DOI Target Context # Activities
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 ADMET 1
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 Klebsiella pneumoniae subsp. pneumoniae 1
27184767 10.1016/j.bmcl.2016.04.089 Acinetobacter baumannii 1
27184767 10.1016/j.bmcl.2016.04.089 Pseudomonas aeruginosa 1
27184767 10.1016/j.bmcl.2016.04.089 Enterobacter cloacae 1

Data from ChEMBL 36 via Core Engine