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Compound Detail

CHEMBL4476753

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O=C1C=CC2(C=C1)OCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476753
Phase Preclinical
Structure Type MOL
InChI Key AUSBKQWPVKTBHB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
5.34
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F6NO3
MW 481.39
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.08

Activity Summary

IC50 4 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 7.16 7.16 70.0 1
Ca-Ski
CHEMBL1075403
 IC50 6.06 6.06 879.1 1
MDA-MB-231
CHEMBL400
 IC50 5.79 5.79 1635.0 1
N-lysine methyltransferase SMYD2
CHEMBL2169716
 IC50 4.73 4.73 18500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 70.0 nM 7.16 Anti-inflammatory activity in mouse BV2 cells assessed as reduction in LPS-induc... 30530196
Ca-Ski IC50 = 879.1 nM 6.06 Antiproliferative activity against human Ca-Ski cells assessed as inhibition of ... 34656041
MDA-MB-231 IC50 = 1635.0 nM 5.79 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34656041
N-lysine methyltransferase SMYD2 IC50 = 18500.0 nM 4.73 Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... 34656041

Literature References

PubMed DOI Target Context # Activities
30530196 10.1016/j.ejmech.2018.11.037 BV-2 3
30530196 10.1016/j.ejmech.2018.11.037 Mus musculus 2
30530196 10.1016/j.ejmech.2018.11.037 CDK3/Cyclin E 1
34656041 10.1016/j.ejmech.2021.113880 MDA-MB-231 1
34656041 10.1016/j.ejmech.2021.113880 Ca-Ski 1
34656041 10.1016/j.ejmech.2021.113880 N-lysine methyltransferase SMYD2 1
30530196 10.1016/j.ejmech.2018.11.037 Mitogen-activated protein kinase 10 1
30530196 10.1016/j.ejmech.2018.11.037 Protein kinase C beta type 1
30530196 10.1016/j.ejmech.2018.11.037 NUAK family SNF1-like kinase 1 1
30530196 10.1016/j.ejmech.2018.11.037 Serine/threonine-protein kinase 25 1
30530196 10.1016/j.ejmech.2018.11.037 Serine/threonine-protein kinase haspin 1
30530196 10.1016/j.ejmech.2018.11.037 Serine/threonine-protein kinase N2 1
30530196 10.1016/j.ejmech.2018.11.037 Dual serine/threonine and tyrosine protein kinase 1
30530196 10.1016/j.ejmech.2018.11.037 Mitogen-activated protein kinase 9 1
30530196 10.1016/j.ejmech.2018.11.037 Serine/threonine-protein kinase tousled-like 1 1
30530196 10.1016/j.ejmech.2018.11.037 Serine/threonine-protein kinase 24 1
30530196 10.1016/j.ejmech.2018.11.037 Cyclin-dependent kinase 1/cyclin B1 1
30530196 10.1016/j.ejmech.2018.11.037 Protein kinase C alpha type 1
30530196 10.1016/j.ejmech.2018.11.037 Death-associated protein kinase 1 1
30530196 10.1016/j.ejmech.2018.11.037 CDK2/Cyclin O 1

Data from ChEMBL 36 via Core Engine