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Compound Detail

CHEMBL418866

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CN(C)CCNc1ccc2ncnc3c2c1C(=O)c1c(O)ccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418866
Phase Preclinical
Structure Type MOL
InChI Key IHOBVNSDQRMNBZ-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.23
ALogP
7
HBA
3
HBD
98.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O3
MW 350.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.16

Activity Summary

IC50 12 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.89 8.89 1.3 1
HL-60
CHEMBL383
 IC50 8.78 8.78 1.7 1
K562
CHEMBL385
 IC50 8.26 8.12 5.6 2
DU-145
CHEMBL613508
 IC50 8.24 8.24 5.7 1
A2780
CHEMBL614004
 IC50 8.08 8.05 8.3 2
LoVo
CHEMBL614721
 IC50 7.96 7.93 11.1 2
PC-3
CHEMBL390
 IC50 7.94 7.94 11.6 1
HT-29
CHEMBL384
 IC50 7.31 7.28 49.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1.29 nM 8.89 Compound was tested in vitro for cytotoxicity against L1210 murine cell line (48... 10479282
HL-60 IC50 = 1.67 nM 8.78 Compound was tested in vitro for cytotoxicity against HL60 human leukemia cell l... 10479282
K562 IC50 = 5.56 nM 8.26 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr... 10479282
DU-145 IC50 = 5.7 nM 8.24 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
A2780 IC50 = 8.3 nM 8.08 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
A2780 IC50 = 9.5 nM 8.02 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
K562 IC50 = 10.41 nM 7.98 Compound was tested in vitro for cytotoxicity against MDR cell line K562R (RI) (... 10479282
LoVo IC50 = 11.1 nM 7.96 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
PC-3 IC50 = 11.6 nM 7.94 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
LoVo IC50 = 12.7 nM 7.9 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
HT-29 IC50 = 49.1 nM 7.31 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282
HT-29 IC50 = 56.9 nM 7.25 In vitro Cytotoxic activity of compound in comparison with reference compounds i... 10479282

Literature References

PubMed DOI Target Context # Activities
10479282 10.1021/jm980682p Mus musculus 48
10479282 10.1021/jm980682p HT-29 22
10479282 10.1021/jm980682p K562 2
10479282 10.1021/jm980682p LoVo 2
10479282 10.1021/jm980682p A2780 2
10479282 10.1021/jm980682p L1210 1
10479282 10.1021/jm980682p HL-60 1
10479282 10.1021/jm980682p DU-145 1
10479282 10.1021/jm980682p PC-3 1

Data from ChEMBL 36 via Core Engine