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Compound Detail

CHEMBL3353414

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CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353414
Phase Preclinical
Structure Type MOL
InChI Key ZVASCVRKMXOAJR-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.71
ALogP
3
HBA
0
HBD
39.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21NO2
MW 355.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

IC50 3 meas. best 6.64
Ki 2 meas. best 6.49
EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 6.64 6.64 230.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.64 6.38 230.0 2
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 Ki 6.49 6.28 323.0 2
Casein kinase II
CHEMBL2095191
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 230.0 nM 6.64 Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux 36628850
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 230.0 nM 6.64 Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduc... 25272055
Broad substrate specificity ATP-binding cassette transporter ABCG2 Ki = 323.0 nM 6.49 Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki... 33223263
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 768.0 nM 6.12 Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibiti... 33223263
Broad substrate specificity ATP-binding cassette transporter ABCG2 Ki = 843.0 nM 6.07 Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki... 33223263
Casein kinase II IC50 = 2500.0 nM 5.6 Inhibition of human recombinant CK2a1/CK2b holoenzyme expressed in Escherichia c... 25272055

Literature References

PubMed DOI Target Context # Activities
33223263 10.1016/j.ejmech.2020.113017 Broad substrate specificity ATP-binding cassette transporter ABCG2 3
25272055 10.1021/jm500943z Casein kinase II 2
25272055 10.1021/jm500943z Broad substrate specificity ATP-binding cassette transporter ABCG2 2
36628850 10.1016/j.ejmech.2022.115070 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
25272055 10.1021/jm500943z Unchecked 1
25272055 10.1021/jm500943z HEK293 1
25272055 10.1021/jm500943z NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine