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Compound Detail

CHEMBL4469871

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COc1c(I)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469871
Phase Preclinical
Structure Type MOL
InChI Key CEWAXTVFAFXJAP-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

580.2
MW (Da)
5.28
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.42
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14I2N2O2
MW 580.16
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.69

Activity Summary

IC50 10 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 7.88 7.88 13.1 1
DLD-1
CHEMBL614285
 IC50 7.82 7.82 15.0 1
A2780
CHEMBL614004
 IC50 7.79 7.79 16.4 1
Unchecked
CHEMBL612545
 IC50 7.78 7.72 16.5 3
EA.hy 926
CHEMBL4296410
 IC50 7.75 7.75 17.9 1
HCT-116
CHEMBL394
 IC50 7.53 7.53 29.5 1
518A2
CHEMBL4483222
 IC50 7.43 7.43 37.1 1
HT-29
CHEMBL384
 IC50 7.34 7.34 45.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 13.1 nM 7.88 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30503940
DLD-1 IC50 = 15.0 nM 7.82 Antiproliferative activity against human DLD1 cells after 72 hrs by MTT assay 30503940
A2780 IC50 = 16.4 nM 7.79 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 30503940
Unchecked IC50 = 16.5 nM 7.78 Antiproliferative activity against human KB-V1/Vbl cells after 72 hrs by MTT ass... 30503940
EA.hy 926 IC50 = 17.9 nM 7.75 Antiproliferative activity against human EAhy926 cells after 72 hrs by MTT assay 30503940
Unchecked IC50 = 18.2 nM 7.74 Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa... 30503940
Unchecked IC50 = 22.8 nM 7.64 Antiproliferative activity against human MCF7/Topo cells after 72 hrs by MTT ass... 30503940
HCT-116 IC50 = 29.5 nM 7.53 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30503940
518A2 IC50 = 37.1 nM 7.43 Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay 30503940
HT-29 IC50 = 45.2 nM 7.34 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503940

Literature References

PubMed DOI Target Context # Activities
30503940 10.1016/j.ejmech.2018.11.055 Unchecked 3
30503940 10.1016/j.ejmech.2018.11.055 518A2 2
30503940 10.1016/j.ejmech.2018.11.055 HT-29 1
30503940 10.1016/j.ejmech.2018.11.055 A2780 1
30503940 10.1016/j.ejmech.2018.11.055 DLD-1 1
30503940 10.1016/j.ejmech.2018.11.055 EA.hy 926 1
30503940 10.1016/j.ejmech.2018.11.055 PANC-1 1
30503940 10.1016/j.ejmech.2018.11.055 HCT-116 1
30503940 10.1016/j.ejmech.2018.11.055 No relevant target 1

Data from ChEMBL 36 via Core Engine