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Compound Detail

CHEMBL2283049

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

Basic Information

ChEMBL ID CHEMBL2283049
Phase Preclinical
Structure Type MOL
InChI Key KWHCAELAGKTHKU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.7
MW (Da)
6.35
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45N3O3
MW 519.73
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.50

Activity Summary

IC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 5.25 5.25 5690.0 1
HL-60
CHEMBL383
 IC50 4.91 4.91 12410.0 1
K562
CHEMBL385
 IC50 4.08 4.08 83680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 5690.0 nM 5.25 Cytotoxicity against Homo sapiens (human) NB4 cells assessed as growth inhibitio... -
HL-60 IC50 = 12410.0 nM 4.91 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
K562 IC50 = 83680.0 nM 4.08 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