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Compound Detail

CHEMBL69485

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CCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69485
Phase Preclinical
Structure Type MOL
InChI Key DKTOPUGJRNETQW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
6.14
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N4O3
MW 516.69
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 7.68 7.68 20.8 1
L1210
CHEMBL386
 IC50 7.51 7.51 31.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 20.8 nM 7.68 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 31.1 nM 7.51 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224

Literature References

PubMed DOI Target Context # Activities
10377224 10.1021/jm981093m Mus musculus 5
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine