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Compound Detail

CHEMBL109269

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CCn1c2cc(OC)ccc2c2ccnc(C)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109269
Phase Preclinical
Structure Type MOL
InChI Key IPKUPGYEVPMEEL-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.53
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.68
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 C15H16N2O
MW 240.31
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.10

Activity Summary

IC50 7 meas. best 6.4
EC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.46 6.46 350.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.4 6.4 400.0 1
H9
CHEMBL614806
 IC50 5.07 5.07 8500.0 1
HeLa
CHEMBL399
 IC50 4.77 4.77 17000.0 1
SMMC-7721
CHEMBL613831
 IC50 4.62 4.62 23980.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26350.0 1
SGC-7901
CHEMBL614909
 IC50 4.53 4.53 29620.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 350.0 nM 6.46 Antiviral activity against HIV1 in human H9 cells assessed as inhibition of vira... 11473435
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 400.0 nM 6.4 Inhibition of human recombinant full length GST-tagged DYRK1A expressed in bacul... 29985601
H9 IC50 = 8500.0 nM 5.07 Cytotoxicity against human H9 cells 11473435
HeLa IC50 = 17000.0 nM 4.77 Cytotoxicity against human HeLa cells by MTT assay 30684866
SMMC-7721 IC50 = 23980.0 nM 4.62 Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ... 27397495
A549 IC50 = 26350.0 nM 4.58 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... 27397495
SGC-7901 IC50 = 29620.0 nM 4.53 Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a... 27397495
Unchecked IC50 = 36000.0 nM 4.44 Cytotoxicity against human 95-D cells assessed as reduction in optical density b... 34332400

Literature References

PubMed DOI Target Context # Activities
11473435 10.1021/np0101189 ADMET 1
34332400 10.1016/j.ejmech.2021.113688 HepG2 1
34332400 10.1016/j.ejmech.2021.113688 SGC-7901 1
34332400 10.1016/j.ejmech.2021.113688 Unchecked 1
27397495 10.1016/j.bmcl.2016.06.087 A549 1
27397495 10.1016/j.bmcl.2016.06.087 SMMC-7721 1
27397495 10.1016/j.bmcl.2016.06.087 SGC-7901 1
27397495 10.1016/j.bmcl.2016.06.087 MCF7 1
30684866 10.1016/j.ejmech.2019.01.028 HeLa 1
29985601 10.1021/acs.jmedchem.8b00185 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
10612592 10.1016/s0960-894x(99)00598-3 KB 1
11473435 10.1021/np0101189 Human immunodeficiency virus 1 1
11473435 10.1021/np0101189 H9 1
10612592 10.1016/s0960-894x(99)00598-3 U-87 MG 1
10612592 10.1016/s0960-894x(99)00598-3 HCT-8 1
10612592 10.1016/s0960-894x(99)00598-3 1A9 1
10612592 10.1016/s0960-894x(99)00598-3 MCF7 1
10612592 10.1016/s0960-894x(99)00598-3 CAKI-1 1
10612592 10.1016/s0960-894x(99)00598-3 A549 1

Data from ChEMBL 36 via Core Engine