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Compound Detail

CHEMBL116295

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CCN(CC)CCNc1ccc2ncnc3c2c1C(=O)c1c(O)ccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116295
Phase Preclinical
Structure Type MOL
InChI Key RIUAHEIPZPATNO-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.01
ALogP
7
HBA
3
HBD
98.6
PSA (Ų)
0.44
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 C21H22N4O3
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 4 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.78 7.78 16.6 1
L1210
CHEMBL386
 IC50 7.71 7.71 19.5 1
K562
CHEMBL385
 IC50 7.3 7.205 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 16.58 nM 7.78 Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell l... 10479282
L1210 IC50 = 19.52 nM 7.71 Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48... 10479282
K562 IC50 = 49.97 nM 7.3 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr... 10479282
K562 IC50 = 78.31 nM 7.11 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