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Compound Detail

CHEMBL116091

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O=C1c2c(O)ccc(O)c2-c2ncnc3ccc(NCCNCCO)c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116091
Phase Preclinical
Structure Type MOL
InChI Key SFWIOJRIQXHZRV-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
1.25
ALogP
8
HBA
5
HBD
127.6
PSA (Ų)
0.25
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 C19H18N4O4
MW 366.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.16

Activity Summary

IC50 4 meas. best 8.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.45 8.45 3.5 1
HL-60
CHEMBL383
 IC50 8.18 8.18 6.6 1
K562
CHEMBL385
 IC50 7.67 7.52 21.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3.55 nM 8.45 Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48... 10479282
HL-60 IC50 = 6.62 nM 8.18 Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell l... 10479282
K562 IC50 = 21.35 nM 7.67 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr... 10479282
K562 IC50 = 42.51 nM 7.37 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