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Compound Detail

CHEMBL119334

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

Basic Information

ChEMBL ID CHEMBL119334
Phase Preclinical
Structure Type MOL
InChI Key IXMPHULRKHTIRB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
1.62
ALogP
7
HBA
4
HBD
121.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O3
MW 322.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.14

Activity Summary

IC50 4 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.04 8.04 9.0 1
HL-60
CHEMBL383
 IC50 7.93 7.93 11.7 1
K562
CHEMBL385
 IC50 7.77 7.555 16.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 9.02 nM 8.04 Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48... 10479282
HL-60 IC50 = 11.68 nM 7.93 Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell l... 10479282
K562 IC50 = 16.83 nM 7.77 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr... 10479282
K562 IC50 = 45.41 nM 7.34 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