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Compound Detail

CHEMBL493935

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CCCCCN1C(C)=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493935
Phase Preclinical
Structure Type MOL
InChI Key UFJHNTIBXQORAH-MHZLTWQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.14
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.35
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 C27H28N4O4
MW 472.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.55

Activity Summary

IC50 3 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.92 9.92 0.1 1
NCI-H460
CHEMBL396
 IC50 9.18 9.18 0.7 1
QG-56
CHEMBL612268
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.12 nM 9.92 Antiproliferative activity against human HCT116 cells after 3 days 19254843
NCI-H460 IC50 = 0.66 nM 9.18 Antiproliferative activity against human NCI-H460 cells after 3 days 19254843
QG-56 IC50 = 1.8 nM 8.74 Antiproliferative activity against human QG56 cells after 3 days 19254843

Literature References

PubMed DOI Target Context # Activities
19254843 10.1016/j.bmcl.2009.02.031 HCT-116 1
19254843 10.1016/j.bmcl.2009.02.031 QG-56 1
19254843 10.1016/j.bmcl.2009.02.031 NCI-H460 1

Data from ChEMBL 36 via Core Engine