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Compound Detail

CHEMBL2283050

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

Basic Information

ChEMBL ID CHEMBL2283050
Phase Preclinical
Structure Type MOL
InChI Key QMCOKXJSDUDKSP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.36
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O4
MW 464.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.6 4.6 25380.0 1
HL-60
CHEMBL383
 IC50 4.43 4.43 36840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 25380.0 nM 4.6 Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibiti... -
HL-60 IC50 = 36840.0 nM 4.43 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -

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