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Compound Detail

CHEMBL2283060

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C=C(c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2283060
Phase Preclinical
Structure Type MOL
InChI Key RZDOIGIKPDHZPR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

724.0
MW (Da)
10.17
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.15
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 C48H57N3O3
MW 724.00
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.83 4.83 14790.0 1
K562
CHEMBL385
 IC50 4.13 4.13 73460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 14790.0 nM 4.83 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
K562 IC50 = 73460.0 nM 4.13 Cytotoxicity against Homo sapiens (human) K562 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