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Compound Detail

CHEMBL511104

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CO)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511104
Phase Preclinical
Structure Type MOL
InChI Key REMSSOCTCKAZGO-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
1.30
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O4
MW 325.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.30

Activity Summary

IC50 11 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 5.87 5.87 1350.0 1
CCRF-CEM
CHEMBL382
 IC50 5.82 5.82 1530.0 1
K562
CHEMBL385
 IC50 5.8 5.8 1580.0 1
B16
CHEMBL381
 IC50 5.47 5.47 3380.0 1
HL-60
CHEMBL383
 IC50 5.47 5.47 3380.0 1
PC-3
CHEMBL390
 IC50 5.47 5.47 3380.0 1
HCT-8
CHEMBL613510
 IC50 5.47 5.47 3380.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.47 5.47 3380.0 1
SF-295
CHEMBL614908
 IC50 5.47 5.47 3380.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.27 5330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 1350.0 nM 5.87 Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay 25064348
CCRF-CEM IC50 = 1530.0 nM 5.82 Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay 25064348
K562 IC50 = 1580.0 nM 5.8 Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay 25064348
HL-60 IC50 = 3380.0 nM 5.47 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 33158575
PC-3 IC50 = 3380.0 nM 5.47 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 33158575
SF-295 IC50 = 3380.0 nM 5.47 Cytotoxicity against human SF-295 cells assessed as reduction in cell viability ... 33158575
MDA-MB-435 IC50 = 3380.0 nM 5.47 Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... 33158575
HCT-8 IC50 = 3380.0 nM 5.47 Cytotoxicity against human HCT-8 cells assessed as reduction in cell viability i... 33158575
B16 IC50 = 3380.0 nM 5.47 Cytotoxicity against mouse B16 cells assessed as reduction in cell viability inc... 33158575
NON-PROTEIN TARGET IC50 = 5330.0 nM 5.27 Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay 25064348

Literature References

PubMed DOI Target Context # Activities
18045742 10.1016/j.ejmech.2007.10.015 Trypanosoma cruzi 1
25064348 10.1016/j.ejmech.2014.07.079 ADMET 1
25064348 10.1016/j.ejmech.2014.07.079 MOLT-4 1
25064348 10.1016/j.ejmech.2014.07.079 CCRF-CEM 1
25064348 10.1016/j.ejmech.2014.07.079 NON-PROTEIN TARGET 1
25064348 10.1016/j.ejmech.2014.07.079 K562 1
25064348 10.1016/j.ejmech.2014.07.079 PBMC 1
33158575 10.1016/j.ejmech.2020.112962 HL-60 1
33158575 10.1016/j.ejmech.2020.112962 PC-3 1
33158575 10.1016/j.ejmech.2020.112962 SF-295 1
33158575 10.1016/j.ejmech.2020.112962 MDA-MB-435 1
33158575 10.1016/j.ejmech.2020.112962 HCT-8 1
33158575 10.1016/j.ejmech.2020.112962 B16 1

Data from ChEMBL 36 via Core Engine