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Compound Detail

CHEMBL123677

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COc1ccc2c(c1)c(=O)c1c(NCCCN(C)C)ccc3nc(C)n2c31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123677
Phase Preclinical
Structure Type MOL
InChI Key XILHRPJINFNBFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.12
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O2
MW 364.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3200.0 nM 5.5 In vitro inhibitory activity against murine L1210 leukemia 1732555

Literature References

PubMed DOI Target Context # Activities
1732555 10.1021/jm00080a026 L1210 2
1732555 10.1021/jm00080a026 Mus musculus 2

Data from ChEMBL 36 via Core Engine