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Compound Detail

CHEMBL470052

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O=C1c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470052
Phase Preclinical
Structure Type MOL
InChI Key OCNFGKRSWOZYBV-UHFFFAOYSA-N
Parent Compound CHEMBL1186567
Active Moiety CHEMBL1186567
34
Targets
38
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.2
MW (Da)
3.90
ALogP
1
HBA
1
HBD
36.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10BrClN2O
MW 385.65
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness 1.06

Activity Summary

IC50 38 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.62 6.0 238.0 3
DLD-1
CHEMBL614285
 IC50 6.61 6.61 243.0 1
Unchecked
CHEMBL612545
 IC50 6.55 6.55 284.0 1
HeLa
CHEMBL399
 IC50 6.47 6.47 337.0 1
Malme-3M
CHEMBL614021
 IC50 6.31 6.31 490.0 1
THP-1
CHEMBL614245
 IC50 6.28 6.28 521.0 1
UO-31
CHEMBL614388
 IC50 6.28 6.28 530.0 1
HL-60
CHEMBL383
 IC50 6.26 6.26 549.0 1
MDA-MB-231
CHEMBL400
 IC50 6.24 6.24 575.0 1
M14
CHEMBL614317
 IC50 6.23 6.23 590.0 1
BT-549
CHEMBL614072
 IC50 6.23 6.23 590.0 1
OVCAR-4
CHEMBL614051
 IC50 6.23 6.23 590.0 1
SF-295
CHEMBL614908
 IC50 6.23 6.23 590.0 1
OVCAR-8
CHEMBL612555
 IC50 6.22 6.22 600.0 1
UACC-62
CHEMBL614610
 IC50 6.2 6.2 630.0 1
NCI-H322M
CHEMBL614803
 IC50 6.19 6.19 650.0 1
SNB-19
CHEMBL614164
 IC50 6.18 6.18 660.0 1
NCI-H522
CHEMBL614387
 IC50 6.17 6.17 680.0 1
IGROV-1
CHEMBL613984
 IC50 6.13 6.13 740.0 1
HCT-116
CHEMBL394
 IC50 6.12 6.12 760.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.11 6.0 785.0 2
NCI-H23
CHEMBL614997
 IC50 6.05 6.05 890.0 1
HCC 2998
CHEMBL613855
 IC50 6.04 6.04 910.0 1
MCF7
CHEMBL387
 IC50 6.03 5.655 930.0 2
CAKI-1
CHEMBL614067
 IC50 5.8 5.8 1600.0 1
SN12C
CHEMBL614054
 IC50 5.54 5.54 2900.0 1
RXF 393
CHEMBL614886
 IC50 5.51 5.51 3100.0 1
EKVX
CHEMBL614487
 IC50 5.44 5.44 3600.0 1
SNB-75
CHEMBL614451
 IC50 5.42 5.42 3800.0 1
OVCAR-3
CHEMBL614213
 IC50 5.36 5.36 4400.0 1
NCI-H226
CHEMBL614740
 IC50 5.28 5.28 5300.0 1
UACC-257
CHEMBL612796
 IC50 5.28 5.28 5300.0 1
SF-268
CHEMBL613977
 IC50 5.25 5.25 5600.0 1
KM12
CHEMBL614709
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 238.0 nM 6.62 Cytotoxicity against human SNUC4 cells after 22 hrs by MTS assay 20457529
DLD-1 IC50 = 243.0 nM 6.61 Cytotoxicity against human DLD1 cells after 22 hrs by MTS assay 20457529
Unchecked IC50 = 284.0 nM 6.55 Inhibition of EGF-stimulated viability of mouse JB6 Cl41 cells after 22 hrs by M... 20457529
HeLa IC50 = 337.0 nM 6.47 Cytotoxicity against human HeLa cells after 22 hrs by MTS assay 20457529
Malme-3M IC50 = 490.0 nM 6.31 Antitumor activity against human MALME-3M cells 15165138
UO-31 IC50 = 530.0 nM 6.28 Antitumor activity against human UO31 cells 15165138
THP-1 IC50 = 521.0 nM 6.28 Cytotoxicity against human THP1 cells after 22 hrs by MTS assay 20457529
HL-60 IC50 = 549.0 nM 6.26 Cytotoxicity against human HL60 cells after 22 hrs by MTS assay 20457529
MDA-MB-231 IC50 = 575.0 nM 6.24 Cytotoxicity against human MDA-MB-231 cells after 22 hrs by MTS assay 20457529
OVCAR-4 IC50 = 590.0 nM 6.23 Antitumor activity against human OVCAR4 cells 15165138
BT-549 IC50 = 590.0 nM 6.23 Antitumor activity against human BT549 cells 15165138
NON-PROTEIN TARGET IC50 = 590.0 nM 6.23 Antitumor activity against human Hs 578T cells 15165138
M14 IC50 = 590.0 nM 6.23 Antitumor activity against human M14 cells 15165138
SF-295 IC50 = 590.0 nM 6.23 Antitumor activity against human SF295 cells 15165138
OVCAR-8 IC50 = 600.0 nM 6.22 Antitumor activity against human OVCAR8 cells 15165138
UACC-62 IC50 = 630.0 nM 6.2 Antitumor activity against human UACC62 cells 15165138
NCI-H322M IC50 = 650.0 nM 6.19 Antitumor activity against human NCI-H322M cells 15165138
SNB-19 IC50 = 660.0 nM 6.18 Antitumor activity against human SNB19 cells 15165138
NCI-H522 IC50 = 680.0 nM 6.17 Antitumor activity against human NCI-H522 cells 15165138
IGROV-1 IC50 = 740.0 nM 6.13 Antitumor activity against human IGROV1 cells 15165138

Literature References

PubMed DOI Target Context # Activities
20457529 10.1016/j.bmc.2010.04.043 HL-60 19
20457529 10.1016/j.bmc.2010.04.043 THP-1 16
20457529 10.1016/j.bmc.2010.04.043 Unchecked 12
15165138 10.1021/np049935+ NON-PROTEIN TARGET 4
20457529 10.1016/j.bmc.2010.04.043 Transcription factor Jun 4
20457529 10.1016/j.bmc.2010.04.043 Cellular tumor antigen p53 4
20457529 10.1016/j.bmc.2010.04.043 HeLa 3
20457529 10.1016/j.bmc.2010.04.043 SK-MEL-28 3
15165138 10.1021/np049935+ MCF7 2
20457529 10.1016/j.bmc.2010.04.043 NON-PROTEIN TARGET 2
15165138 10.1021/np049935+ Malme-3M 1
15165138 10.1021/np049935+ OVCAR-3 1
15165138 10.1021/np049935+ SK-MEL-5 1
15165138 10.1021/np049935+ SK-MEL-28 1
15165138 10.1021/np049935+ M14 1
15165138 10.1021/np049935+ U-251 1
15165138 10.1021/np049935+ SNB-75 1
15165138 10.1021/np049935+ SF-295 1
15165138 10.1021/np049935+ SF-268 1
15165138 10.1021/np049935+ KM12 1

Data from ChEMBL 36 via Core Engine