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Compound Detail

CHEMBL2283052

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Cc1cc2c(cc1C(=O)c1ccc(C(=O)OCCOC(=O)c3ccc(C(=O)Nc4ccc5c(c4)C(C)(C)CCC5(C)C)cc3)cc1)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2283052
Phase Preclinical
Structure Type MOL
InChI Key ROZKKHSYGPYHLT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

727.9
MW (Da)
10.19
ALogP
6
HBA
1
HBD
98.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H53NO6
MW 727.94
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.28

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.17 5.17 6830.0 1
K562
CHEMBL385
 IC50 4.4 4.4 39880.0 1
NB-4
CHEMBL614188
 IC50 4.17 4.17 66990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 6830.0 nM 5.17 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
K562 IC50 = 39880.0 nM 4.4 Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibiti... -
NB-4 IC50 = 66990.0 nM 4.17 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