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Compound Detail

CHEMBL1557710

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O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1557710
Phase Preclinical
Structure Type MOL
InChI Key KXEFXSZSQWFQPU-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.78
ALogP
5
HBA
1
HBD
84.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O3
MW 374.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

IC50 5 meas. best 5.68
Ki 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase D
CHEMBL1697657
 Ki 5.7 5.7 2000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.68 5.37 2100.0 4
HSP60/HSP10
CHEMBL4106131
 IC50 4.89 4.89 13000.0 1
Peptidyl-prolyl cis-trans isomerase A
CHEMBL1949
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase D Ki = 2000.0 nM 5.7 Binding affinity to CypD (unknown origin) 27409354
GroEL/GroES IC50 = 2100.0 nM 5.68 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 2400.0 nM 5.62 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 4700.0 nM 5.33 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
HSP60/HSP10 IC50 = 13000.0 nM 4.89 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
GroEL/GroES IC50 = 14000.0 nM 4.85 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Peptidyl-prolyl cis-trans isomerase A Ki = 21000.0 nM 4.68 Binding affinity to CypA (unknown origin) 27409354

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
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
22386982 10.1016/j.bmc.2012.02.022 Induced myeloid leukemia cell differentiation protein Mcl-1 2
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27409354 10.1021/acs.jmedchem.6b00411 Peptidyl-prolyl cis-trans isomerase D 1
21376584 10.1016/j.bmcl.2011.02.055 A549 1
27184767 10.1016/j.bmcl.2016.04.089 Acinetobacter baumannii 1
27184767 10.1016/j.bmcl.2016.04.089 Klebsiella pneumoniae subsp. pneumoniae 1
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 ADMET 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
21376584 10.1016/j.bmcl.2011.02.055 U2OS 1
21376584 10.1016/j.bmcl.2011.02.055 SK-OV-3 1
21376584 10.1016/j.bmcl.2011.02.055 PC-3 1
21376584 10.1016/j.bmcl.2011.02.055 MDA-MB-231 1
21376584 10.1016/j.bmcl.2011.02.055 HT-29 1

Data from ChEMBL 36 via Core Engine