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Compound Detail

CHEMBL388648

BIS-IMIDE A
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O=c1[nH]c(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388648
Name BIS-IMIDE A
Phase Preclinical
Structure Type MOL
InChI Key IZHSJTMCSHXFHX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

305.2
MW (Da)
0.60
ALogP
4
HBA
3
HBD
115.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H7N3O4
MW 305.25
Aromatic Rings 5
Heavy Atoms 23
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.7 7.7 20.0 3
HT-29
CHEMBL384
 IC50 5.01 5.01 9700.0 3
L1210
CHEMBL386
 IC50 4.49 4.49 32700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 20.0 nM 7.7 Inhibition of human Chk1 expressed in Sf9 cells 17722905
Serine/threonine-protein kinase Chk1 IC50 = 20.0 nM 7.7 Inhibition of human Chk1 18321713
Serine/threonine-protein kinase Chk1 IC50 = 20.0 nM 7.7 Inhibition of human Chk1 17502122
HT-29 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human HT29 cells after 4 hrs by microculture ... 17722905
HT-29 IC50 = 9700.0 nM 5.01 Cytotoxicity against human HT29 cells after 4 hrs by microculture tetrazolium as... 18321713
HT-29 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human HT29 cells microculture tetrazolium ass... 17502122
L1210 IC50 = 32700.0 nM 4.49 Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture... 17722905
L1210 IC50 = 32700.0 nM 4.49 Cytotoxicity against mouse L1210 cells after 4 hrs by microculture tetrazolium a... 18321713
L1210 IC50 = 32700.0 nM 4.49 Antiproliferative activity against mouse L1210 cells by microculture tetrazolium... 17502122

Literature References

PubMed DOI Target Context # Activities
17722905 10.1021/jm070664k Serine/threonine-protein kinase Chk1 2
18321713 10.1016/j.bmc.2008.02.061 Serine/threonine-protein kinase Chk1 2
17502122 10.1016/j.ejmech.2007.03.026 Serine/threonine-protein kinase Chk1 2
17722905 10.1021/jm070664k HT-29 1
17722905 10.1021/jm070664k HCT-116 1
17722905 10.1021/jm070664k L1210 1
17722905 10.1021/jm070664k Proto-oncogene tyrosine-protein kinase Src 1
18321713 10.1016/j.bmc.2008.02.061 L1210 1
18321713 10.1016/j.bmc.2008.02.061 HCT-116 1
18321713 10.1016/j.bmc.2008.02.061 HT-29 1
17502122 10.1016/j.ejmech.2007.03.026 L1210 1
17502122 10.1016/j.ejmech.2007.03.026 NON-PROTEIN TARGET 1
17502122 10.1016/j.ejmech.2007.03.026 HT-29 1

Data from ChEMBL 36 via Core Engine