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Compound Detail

CHEMBL4536788

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COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536788
Phase Preclinical
Structure Type MOL
InChI Key RYPIBOITKCOASC-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
6.27
ALogP
2
HBA
1
HBD
45.3
PSA (Ų)
0.40
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 C25H20Cl2N2O2
MW 451.35
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 6 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.54 6.8267 29.0 3
Unchecked
CHEMBL612545
 IC50 6.27 6.0933 540.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 29.0 nM 7.54 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 299.0 nM 6.52 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 382.0 nM 6.42 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec... 27280693
Unchecked IC50 = 540.0 nM 6.27 Antiproliferative activity against human HCT116 cells assessed as growth inhibit... 33744440
Unchecked IC50 = 590.0 nM 6.23 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 33744440
Unchecked IC50 = 1660.0 nM 5.78 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 33744440

Literature References

PubMed DOI Target Context # Activities
27280693 10.1021/acs.jmedchem.6b00035 Broad substrate specificity ATP-binding cassette transporter ABCG2 10
33744440 10.1016/j.bmcl.2021.127954 Unchecked 3
33744440 10.1016/j.bmcl.2021.127954 DNA topoisomerase 2-alpha 3
27280693 10.1021/acs.jmedchem.6b00035 MDCK-II 2
27280693 10.1021/acs.jmedchem.6b00035 Unchecked 2
33744440 10.1016/j.bmcl.2021.127954 DNA topoisomerase 1 2
27280693 10.1021/acs.jmedchem.6b00035 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine