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Compound Detail

CHEMBL3114580

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CC(=O)OC[C@H]1OC(n2cc(CNC3=C(Br)C(=O)c4ccccc4C3=O)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114580
Phase Preclinical
Structure Type MOL
InChI Key QTTGRWDUISDAAB-ZZSHGKAPSA-N
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

663.4
MW (Da)
1.31
ALogP
15
HBA
1
HBD
191.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27BrN4O11
MW 663.43
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 0.34

Activity Summary

IC50 13 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.92 5.92 1190.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.66 5.545 2200.0 2
MDA-MB-435
CHEMBL614697
 IC50 5.57 5.57 2670.0 1
OVCAR-8
CHEMBL612555
 IC50 5.55 5.55 2800.0 1
SF-295
CHEMBL614908
 IC50 5.55 5.55 2830.0 1
MCF7
CHEMBL387
 IC50 5.54 5.54 2910.0 1
MX1
CHEMBL613704
 IC50 5.45 5.45 3590.0 1
V79
CHEMBL614074
 IC50 5.45 5.45 3590.0 1
L929
CHEMBL612267
 IC50 5.44 5.44 3660.0 1
DU-145
CHEMBL613508
 IC50 5.39 5.39 4070.0 1
HCT-116
CHEMBL394
 IC50 5.36 5.36 4390.0 1
PBMC
CHEMBL613107
 IC50 5.32 5.32 4760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1190.0 nM 5.92 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 24530030
MDA-MB-435 IC50 = 2670.0 nM 5.57 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 24530030
SF-295 IC50 = 2830.0 nM 5.55 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030
OVCAR-8 IC50 = 2800.0 nM 5.55 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 24530030
MCF7 IC50 = 2910.0 nM 5.54 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
V79 IC50 = 3590.0 nM 5.45 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 24530030
MX1 IC50 = 3590.0 nM 5.45 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
L929 IC50 = 3660.0 nM 5.44 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 3680.0 nM 5.43 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
DU-145 IC50 = 4070.0 nM 5.39 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 24530030
HCT-116 IC50 = 4390.0 nM 5.36 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24530030
PBMC IC50 = 4760.0 nM 5.32 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 24530030

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 V79 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1

Data from ChEMBL 36 via Core Engine