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Compound Detail

CHEMBL2283043

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CCCC(=O)OCCCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2283043
Phase Preclinical
Structure Type MOL
InChI Key REJFSJHBERAVSI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
6.18
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37NO5
MW 479.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.25

Activity Summary

IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.52 5.52 2990.0 1
K562
CHEMBL385
 IC50 5.34 5.34 4570.0 1
NB-4
CHEMBL614188
 IC50 5.24 5.24 5750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2990.0 nM 5.52 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
K562 IC50 = 4570.0 nM 5.34 Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibiti... -
NB-4 IC50 = 5750.0 nM 5.24 Cytotoxicity against Homo sapiens (human) NB4 cells assessed as growth inhibitio... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0019-9 K562 1
- 10.1007/s00044-012-0019-9 NB-4 1
- 10.1007/s00044-012-0019-9 HL-60 1

Data from ChEMBL 36 via Core Engine