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Compound Detail

CHEMBL238625

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O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1cccn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238625
Phase Preclinical
Structure Type MOL
InChI Key XIRFUUDWNVXTBW-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

354.2
MW (Da)
3.22
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.48
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 C16H8BrN3O2
MW 354.16
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.34

Activity Summary

IC50 5 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.18 7.18 66.0 1
L1210
CHEMBL386
 IC50 4.9 4.9 12500.0 1
A549
CHEMBL392
 IC50 4.68 4.68 20900.0 1
DU-145
CHEMBL613508
 IC50 4.66 4.66 21700.0 1
HT-29
CHEMBL384
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 66.0 nM 7.18 Inhibition of human Chk1 17582773
L1210 IC50 = 12500.0 nM 4.9 Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture... 17582773
A549 IC50 = 20900.0 nM 4.68 Antiproliferative activity against human A549 cells after 4 hrs by microculture ... 17582773
DU-145 IC50 = 21700.0 nM 4.66 Antiproliferative activity against human DU145 cells after 4 hrs by microculture... 17582773
HT-29 IC50 = 29000.0 nM 4.54 Antiproliferative activity against human HT29 cells after 4 hrs by microculture ... 17582773

Literature References

PubMed DOI Target Context # Activities
17582773 10.1016/j.bmc.2007.05.073 Unchecked 5
17582773 10.1016/j.bmc.2007.05.073 Serine/threonine-protein kinase Chk1 3
17582773 10.1016/j.bmc.2007.05.073 L1210 1
17582773 10.1016/j.bmc.2007.05.073 DU-145 1
17582773 10.1016/j.bmc.2007.05.073 A549 1
17582773 10.1016/j.bmc.2007.05.073 HT-29 1
17582773 10.1016/j.bmc.2007.05.073 AMP-activated protein kinase, AMPK 1
17582773 10.1016/j.bmc.2007.05.073 Cyclin-dependent kinase 2 1
17582773 10.1016/j.bmc.2007.05.073 Tyrosine-protein kinase Lck 1
17582773 10.1016/j.bmc.2007.05.073 Mitogen-activated protein kinase 1 1
17582773 10.1016/j.bmc.2007.05.073 MAP kinase-activated protein kinase 2 1
17582773 10.1016/j.bmc.2007.05.073 Ribosomal protein S6 kinase beta-1 1
17582773 10.1016/j.bmc.2007.05.073 Protein kinase C beta type 1
17582773 10.1016/j.bmc.2007.05.073 Protein kinase C alpha type 1
17582773 10.1016/j.bmc.2007.05.073 Protein kinase C epsilon type 1
17582773 10.1016/j.bmc.2007.05.073 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine