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Compound Detail

CHEMBL68631

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

Basic Information

ChEMBL ID CHEMBL68631
Phase Preclinical
Structure Type MOL
InChI Key CWFZQSPFEBPFIP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
3.86
ALogP
8
HBA
2
HBD
123.0
PSA (Ų)
0.20
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 C27H30N4O6
MW 506.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 8.32 8.32 4.8 1
L1210
CHEMBL386
 IC50 7.19 7.19 64.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 4.8 nM 8.32 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 64.0 nM 7.19 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 6
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine