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Compound Detail

CHEMBL3114587

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CC1(C)CC(Nc2ccc(I)cc2)C2=C(O1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114587
Phase Preclinical
Structure Type MOL
InChI Key BYEGKHWKKSCKSO-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

459.3
MW (Da)
4.60
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.67
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 C21H18INO3
MW 459.28
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.13

Activity Summary

IC50 11 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 IC50 5.64 5.64 2310.0 1
V79
CHEMBL614074
 IC50 5.59 5.59 2550.0 1
PBMC
CHEMBL613107
 IC50 5.49 5.49 3220.0 1
HL-60
CHEMBL383
 IC50 5.16 5.16 6880.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7530.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.04 5.04 9170.0 1
PC-3
CHEMBL390
 IC50 5.04 5.04 9060.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.04 5.04 9010.0 1
SF-295
CHEMBL614908
 IC50 5.04 5.04 9190.0 1
DU-145
CHEMBL613508
 IC50 4.97 4.97 10800.0 1
MX1
CHEMBL613704
 IC50 4.97 4.97 10690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 IC50 = 2310.0 nM 5.64 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030
V79 IC50 = 2550.0 nM 5.59 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 24530030
PBMC IC50 = 3220.0 nM 5.49 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 24530030
HL-60 IC50 = 6880.0 nM 5.16 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
MCF7 IC50 = 7530.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 9170.0 nM 5.04 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
PC-3 IC50 = 9060.0 nM 5.04 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 24530030
SF-295 IC50 = 9190.0 nM 5.04 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030
MDA-MB-435 IC50 = 9010.0 nM 5.04 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 24530030
MX1 IC50 = 10690.0 nM 4.97 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
DU-145 IC50 = 10800.0 nM 4.97 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 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