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Compound Detail

CHEMBL4856923

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COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccco4)n3)c1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856923
Phase Preclinical
Structure Type MOL
InChI Key NSYBFCBVMIYRAL-UHFFFAOYSA-N
2
Targets
22
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
4.59
ALogP
8
HBA
2
HBD
101.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N5O4
MW 513.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.53

Activity Summary

IC50 20 meas. best 8.28
EC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.28 8.28 5.2 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.75 4.97 180.0 9
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 5.92 5.92 1190.0 1
Unchecked
CHEMBL612545
 EC50 4.01 4.01 97110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.2 nM 8.28 Reversal of BCRP-mediated multidrug resistance in MDCK-II cells assessed as pote... 33938746
ATP-dependent translocase ABCB1 IC50 = 180.0 nM 6.75 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 420.0 nM 6.38 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 EC50 = 1190.0 nM 5.92 Reversal of P-gp-mediated adriamycin resistance in human K562/A02 cells assessed... 33938746
ATP-dependent translocase ABCB1 IC50 = 4880.0 nM 5.31 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 16920.0 nM 4.77 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 25680.0 nM 4.59 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 38970.0 nM 4.41 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 45320.0 nM 4.34 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 76830.0 nM 4.11 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
ATP-dependent translocase ABCB1 IC50 = 84320.0 nM 4.07 Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed ... 33938746
Unchecked EC50 = 97110.0 nM 4.01 Reversal of BCRP-mediated mitoxantrone resistance in MDCK-II cells assessed as p... 33938746

Literature References

PubMed DOI Target Context # Activities
33938746 10.1021/acs.jmedchem.1c00246 ATP-dependent translocase ABCB1 24
33938746 10.1021/acs.jmedchem.1c00246 K562/A02 17
33938746 10.1021/acs.jmedchem.1c00246 Unchecked 7
33938746 10.1021/acs.jmedchem.1c00246 MDCK-II 2
33938746 10.1021/acs.jmedchem.1c00246 ADMET 2
33938746 10.1021/acs.jmedchem.1c00246 K562 1
33938746 10.1021/acs.jmedchem.1c00246 No relevant target 1

Data from ChEMBL 36 via Core Engine