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Compound Detail

CHEMBL2283062

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Cc1cc2c(cc1C(=O)c1ccc(C(=O)NCCOC(=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 CHEMBL2283062
Phase Preclinical
Structure Type MOL
InChI Key ATJAANQKFCJCCR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

727.0
MW (Da)
9.76
ALogP
5
HBA
2
HBD
101.6
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 C47H54N2O5
MW 726.96
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.43 4.43 37530.0 1
NB-4
CHEMBL614188
 IC50 4.14 4.14 72420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 37530.0 nM 4.43 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
NB-4 IC50 = 72420.0 nM 4.14 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