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Compound Detail

CHEMBL1254461

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O=C1/C(=C/c2ccccc2Br)CNC/C1=C\c1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254461
Phase Preclinical
Structure Type MOL
InChI Key SRIXJFUIIDOCNK-KAVGSWPWSA-N
12
Targets
15
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

433.1
MW (Da)
4.85
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.69
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 C19H15Br2NO
MW 433.14
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.34

Activity Summary

IC50 14 meas. best 7.62
Kd 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.62 7.62 24.0 1
A549
CHEMBL392
 IC50 6.41 6.045 390.0 2
MDA-MB-231
CHEMBL400
 IC50 6.41 5.895 390.0 2
MV4-11
CHEMBL613835
 IC50 6.41 6.41 390.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.41 6.41 390.0 1
MG-63
CHEMBL614347
 IC50 6.41 6.41 390.0 1
NCI-H23
CHEMBL614997
 IC50 6.41 6.41 390.0 1
SGC-7901
CHEMBL614909
 IC50 5.92 5.92 1200.0 1
MGC-803
CHEMBL3706566
 IC50 5.75 5.75 1800.0 1
HeLa 229
CHEMBL4483246
 IC50 5.75 5.75 1800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 5.22 6000.0 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 5.18 5.18 6600.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 Kd 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 24.0 nM 7.62 Inhibition of human recombinant DYRK2 using KKISGRLSPIMTEQ as substrate incubate... 38746900
A549 IC50 = 390.0 nM 6.41 Antiproliferative activity against human A549 cells assessed as cell viability b... 32172081
MV4-11 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MV4-11 cells assessed as cell viability... 32172081
MG-63 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MG-63 cells assessed as cell viability ... 32172081
NCI-H23 IC50 = 390.0 nM 6.41 Antiproliferative activity against human NCI-H23 cells assessed as cell viabilit... 32172081
MDA-MB-231 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 32172081
MDA-MB-468 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MDA-MB-468 cells assessed as cell viabi... 32172081
SGC-7901 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human SGC7901 cells after 72 hrs by MTT assay 29351887
HeLa 229 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HeLa 229 cells after 72 hrs by MTT assa... 29351887
MGC-803 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29351887
A549 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 29351887
MDA-MB-231 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38746900
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Antiproliferative activity against human H441 cells assessed as decrease of hexo... 20638855
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 6600.0 nM 5.18 Inhibition of IKKbeta (unknown origin) using FAM-P22 as substrate preincubated f... 29351887
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Kd = 7900.0 nM 5.1 Binding affinity to DYRK2 (unknown origin) assessed as dissociation constant by ... 38746900

Literature References

PubMed DOI Target Context # Activities
29351887 10.1016/j.ejmech.2017.11.077 SGC-7901 11
29351887 10.1016/j.ejmech.2017.11.077 MGC-803 10
29351887 10.1016/j.ejmech.2017.11.077 Inhibitor of nuclear factor kappa-B kinase subunit beta 4
29351887 10.1016/j.ejmech.2017.11.077 Mus musculus 4
29351887 10.1016/j.ejmech.2017.11.077 Inhibitor of NF-kappa-B kinase alpha/beta 2
38746900 10.1021/acsmedchemlett.4c00065 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
20638855 10.1016/j.bmc.2010.06.055 NON-PROTEIN TARGET 1
29351887 10.1016/j.ejmech.2017.11.077 HeLa 229 1
29351887 10.1016/j.ejmech.2017.11.077 A549 1
32172081 10.1016/j.ejmech.2020.112177 A549 1
32172081 10.1016/j.ejmech.2020.112177 MV4-11 1
32172081 10.1016/j.ejmech.2020.112177 MG-63 1
32172081 10.1016/j.ejmech.2020.112177 NCI-H23 1
32172081 10.1016/j.ejmech.2020.112177 MDA-MB-231 1
32172081 10.1016/j.ejmech.2020.112177 MDA-MB-468 1
38746900 10.1021/acsmedchemlett.4c00065 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine