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Compound Detail

CHEMBL69600

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

Basic Information

ChEMBL ID CHEMBL69600
Phase Preclinical
Structure Type MOL
InChI Key HBIKNEYWLMCWJE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

587.8
MW (Da)
7.49
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H49N5O3
MW 587.81
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.09 6.09 808.7 1
B16
CHEMBL381
 IC50 5.64 5.64 2299.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 808.7 nM 6.09 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224
B16 IC50 = 2299.5 nM 5.64 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