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Compound Detail

CHEMBL68655

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

Basic Information

ChEMBL ID CHEMBL68655
Phase Preclinical
Structure Type MOL
InChI Key AHRCTBROLPTJBX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.11
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O4
MW 476.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.46 5.46 3466.0 1
L1210
CHEMBL386
 IC50 5.37 5.37 4227.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 3466.0 nM 5.46 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 4227.0 nM 5.37 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