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Compound Detail

CHEMBL1254460

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O=C1/C(=C/c2ccccc2Cl)CNC/C1=C\c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254460
Phase Preclinical
Structure Type MOL
InChI Key RVBVBUPGVORCBH-KAVGSWPWSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
4.63
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.80
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 C19H15Cl2NO
MW 344.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 7.72
Kd 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.72 7.72 19.0 1
A549
CHEMBL392
 IC50 6.41 6.41 390.0 1
MDA-MB-231
CHEMBL400
 IC50 6.41 6.105 390.0 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
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 Kd 5.33 5.33 4700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.3 5.3 5000.0 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 = 19.0 nM 7.72 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
MDA-MB-231 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38746900
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Kd = 4700.0 nM 5.33 Binding affinity to DYRK2 (unknown origin) assessed as dissociation constant by ... 38746900
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Antiproliferative activity against human H441 cells assessed as decrease of hexo... 20638855

Literature References

PubMed DOI Target Context # Activities
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
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