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Compound Detail

CHEMBL364308

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

Basic Information

ChEMBL ID CHEMBL364308
Phase Preclinical
Structure Type MOL
InChI Key JZDSIBNEYCNWSC-SLBUAACQSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
1.38
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O6
MW 420.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.26

Activity Summary

IC50 4 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.59 8.095 2.6 2
HL-60
CHEMBL383
 IC50 8.06 8.06 8.7 1
Bel-7402
CHEMBL614279
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.6 nM 8.59 In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine... 15913996
HL-60 IC50 = 8.7 nM 8.06 In-vitro inhibitory concentration for human tumor HL60 cell-line was determined ... 15913996
Bel-7402 IC50 = 19.0 nM 7.72 In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi... 15913996
Unchecked IC50 = 25.0 nM 7.6 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