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Compound Detail

CHEMBL116415

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CC(C)NCCNc1ccc2ncnc3c2c1C(=O)c1c(O)ccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116415
Phase Preclinical
Structure Type MOL
InChI Key NWZZJNSCMRPPCG-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.66
ALogP
7
HBA
4
HBD
107.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O3
MW 364.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.02

Activity Summary

IC50 4 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.18 8.18 6.6 1
HL-60
CHEMBL383
 IC50 8.08 8.08 8.4 1
K562
CHEMBL385
 IC50 7.63 7.45 23.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 6.59 nM 8.18 Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48... 10479282
HL-60 IC50 = 8.38 nM 8.08 Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell l... 10479282
K562 IC50 = 23.52 nM 7.63 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr... 10479282
K562 IC50 = 53.41 nM 7.27 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