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Compound Detail

CHEMBL392940

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CN1C(=O)c2c(n3ccnc3c3c2c2cccnc2n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392940
Phase Preclinical
Structure Type MOL
InChI Key LRWXPRYDGISOJV-ZZXXAXLQSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
-0.96
ALogP
11
HBA
4
HBD
162.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O7
MW 453.41
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.35

Activity Summary

IC50 3 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.28 4.28 53000.0 1
DU-145
CHEMBL613508
 IC50 4.19 4.19 64800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 53000.0 nM 4.28 Antiproliferative activity against human HT29 cells after 4 hrs by microculture ... 17582773
DU-145 IC50 = 64800.0 nM 4.19 Antiproliferative activity against human DU145 cells after 4 hrs by microculture... 17582773

Literature References

PubMed DOI Target Context # Activities
17582773 10.1016/j.bmc.2007.05.073 Serine/threonine-protein kinase Chk1 2
17582773 10.1016/j.bmc.2007.05.073 DNA topoisomerase 1 2
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 Unchecked 1

Data from ChEMBL 36 via Core Engine