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Compound Detail

CHEMBL449656

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC4CCSS4)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449656
Phase Preclinical
Structure Type MOL
InChI Key UUKKBMIXYQVPEY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
6.10
ALogP
8
HBA
1
HBD
76.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N4O3S2
MW 564.78
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.37

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 7.85 7.85 14.0 1
L1210
CHEMBL386
 IC50 6.93 6.93 118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 14.0 nM 7.85 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 118.0 nM 6.93 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