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Compound Detail

CHEMBL366213

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OC(C)C4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366213
Phase Preclinical
Structure Type MOL
InChI Key DOPFXAMOXLZXQO-XHCJSWDESA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.40
ALogP
7
HBA
1
HBD
90.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O5
MW 404.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.20

Activity Summary

IC50 4 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.51 8.51 3.1 1
Unchecked
CHEMBL612545
 IC50 8.31 8.155 4.9 2
Bel-7402
CHEMBL614279
 IC50 8.13 8.13 7.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3.1 nM 8.51 In-vitro inhibitory concentration for human tumor HL60 cell-line was determined ... 15913996
Unchecked IC50 = 4.9 nM 8.31 In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine... 15913996
Bel-7402 IC50 = 7.4 nM 8.13 In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi... 15913996
Unchecked IC50 = 10.0 nM 8.0 In-vitro inhibitory concentration for human tumor HELA cell-line was determined ... 15913996

Literature References

PubMed DOI Target Context # Activities
15913996 10.1016/j.bmcl.2005.04.063 Unchecked 2
15913996 10.1016/j.bmcl.2005.04.063 HL-60 1
15913996 10.1016/j.bmcl.2005.04.063 Bel-7402 1

Data from ChEMBL 36 via Core Engine