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Compound Detail

CHEMBL431959

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

Basic Information

ChEMBL ID CHEMBL431959
Phase Preclinical
Structure Type MOL
InChI Key OQEWEMZMZDVMGZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
3.52
ALogP
8
HBA
2
HBD
114.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N5O5
MW 519.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 8.24 8.24 5.7 1
L1210
CHEMBL386
 IC50 7.79 7.79 16.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 5.7 nM 8.24 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 16.4 nM 7.79 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