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Compound Detail

CHEMBL118423

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CCN(CC)CCCNc1ccc2ncnc3c2c1C(=O)c1c(O)ccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118423
Phase Preclinical
Structure Type MOL
InChI Key MMESJMQYVFHVGD-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.40
ALogP
7
HBA
3
HBD
98.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O3
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.89 7.89 13.0 1
HL-60
CHEMBL383
 IC50 7.68 7.68 21.0 1
K562
CHEMBL385
 IC50 7.16 7.005 69.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 12.97 nM 7.89 Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48... 10479282
HL-60 IC50 = 21.04 nM 7.68 Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell l... 10479282
K562 IC50 = 69.9 nM 7.16 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr... 10479282
K562 IC50 = 140.0 nM 6.85 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (RI) (... 10479282

Literature References

PubMed DOI Target Context # Activities
10479282 10.1021/jm980682p K562 2
10479282 10.1021/jm980682p L1210 1
10479282 10.1021/jm980682p HL-60 1

Data from ChEMBL 36 via Core Engine