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Compound Detail

CHEMBL302358

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C)CC4)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302358
Phase Preclinical
Structure Type MOL
InChI Key XVZJULQBRMOTHU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
3.23
ALogP
7
HBA
1
HBD
82.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N6O3
MW 502.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.89 5.89 1296.5 1
B16
CHEMBL381
 IC50 5.61 5.61 2471.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1296.5 nM 5.89 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224
B16 IC50 = 2471.3 nM 5.61 Inhibition of murine B16 melanoma 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