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Compound Detail

CHEMBL4581843

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O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4581843
Phase Preclinical
Structure Type MOL
InChI Key PZQCDTFVPWETSB-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.96
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O
MW 352.44
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.71 5.99 196.0 3
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.1 5.1 7940.0 1
Unchecked
CHEMBL612545
 IC50 4.29 4.265 51230.0 2

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 = 196.0 nM 6.71 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 2020.0 nM 5.7 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 2780.0 nM 5.56 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec... 27280693
ATP-dependent translocase ABCB1 IC50 = 7940.0 nM 5.1 Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM... 27280693
Unchecked IC50 = 51230.0 nM 4.29 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 33744440
Unchecked IC50 = 57870.0 nM 4.24 Antiproliferative activity against human HCT116 cells assessed as growth inhibit... 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
27280693 10.1021/acs.jmedchem.6b00035 ATP-dependent translocase ABCB1 2
27280693 10.1021/acs.jmedchem.6b00035 MDCK-II 2
27280693 10.1021/acs.jmedchem.6b00035 No relevant target 1

Data from ChEMBL 36 via Core Engine