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Compound Detail

CHEMBL4764773

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CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764773
Phase Preclinical
Structure Type MOL
InChI Key KQTJIUOOFLJRAY-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

666.8
MW (Da)
6.95
ALogP
9
HBA
1
HBD
111.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H38N6O4
MW 666.78
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -1.26

Activity Summary

IC50 3 meas. best 7.1
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 7.16 7.16 70.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.1 7.1 79.0 2
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 70.0 nM 7.16 Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus in... 32105979
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 79.0 nM 7.1 Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... 32105979
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 79.0 nM 7.1 Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of s... 33199153
ATP-dependent translocase ABCB1 IC50 = 96.0 nM 7.02 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 5
32105979 10.1016/j.ejmech.2020.112133 Broad substrate specificity ATP-binding cassette transporter ABCG2 4
33199153 10.1016/j.ejmech.2020.112958 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
33199153 10.1016/j.ejmech.2020.112958 No relevant target 2
32105979 10.1016/j.ejmech.2020.112133 Multidrug resistance-associated protein 1 1
32105979 10.1016/j.ejmech.2020.112133 Unchecked 1
33199153 10.1016/j.ejmech.2020.112958 ATP-dependent translocase ABCB1 1
33199153 10.1016/j.ejmech.2020.112958 Unchecked 1

Data from ChEMBL 36 via Core Engine