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Compound Detail

CHEMBL502503

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COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502503
Phase Preclinical
Structure Type MOL
InChI Key FCDNRJDHYPWDHC-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

644.7
MW (Da)
6.14
ALogP
8
HBA
2
HBD
119.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H36N4O6
MW 644.73
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 7.23
EC50 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.23 7.16 59.0 4
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.98 6.98 105.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.53 6.53 294.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1667 hr Mus musculus

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 = 59.0 nM 7.23 Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate ass... 21570282
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 60.0 nM 7.22 Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-ba... 19170519
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 65.0 nM 7.19 Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microp... 24900683
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 101.0 nM 7.0 Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... 32105979
ATP-dependent translocase ABCB1 EC50 = 105.0 nM 6.98 Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus in... 32105979
ATP-dependent translocase ABCB1 IC50 = 294.0 nM 6.53 Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) ex... 32105979

Literature References

PubMed DOI Target Context # Activities
32105979 10.1016/j.ejmech.2020.112133 ATP-dependent translocase ABCB1 6
24900683 10.1021/ml4000832 Broad substrate specificity ATP-binding cassette transporter ABCG2 3
19170519 10.1021/jm8013822 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
24900683 10.1021/ml4000832 Plasma 2
32105979 10.1016/j.ejmech.2020.112133 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
19170519 10.1021/jm8013822 ATP-binding cassette sub-family C member 2 1
19170519 10.1021/jm8013822 ATP-dependent translocase ABCB1 1
19170519 10.1021/jm8013822 MCF7 1
21570282 10.1016/j.bmcl.2011.04.094 ATP-dependent translocase ABCB1 1
21570282 10.1016/j.bmcl.2011.04.094 Broad substrate specificity ATP-binding cassette transporter ABCG2 1
24900683 10.1021/ml4000832 ATP-dependent translocase ABCB1 1
32105979 10.1016/j.ejmech.2020.112133 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine