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Compound Detail

CHEMBL71350

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71350
Phase Preclinical
Structure Type MOL
InChI Key HUENBSDKUGFZOP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

654.8
MW (Da)
6.39
ALogP
7
HBA
1
HBD
82.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H42N6O3
MW 654.82
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.79 6.79 163.9 1
B16
CHEMBL381
 IC50 6.23 6.23 589.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 163.9 nM 6.79 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224
B16 IC50 = 589.9 nM 6.23 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 5
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine