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Compound Detail

CHEMBL4633247

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COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633247
Phase Preclinical
Structure Type MOL
InChI Key VUVJUQNDSAIPOG-JBACZVJFSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
3.49
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N3O5
MW 469.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.51

Activity Summary

IC50 12 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 8.34 7.2467 4.6 6
HEK293
CHEMBL614818
 IC50 8.34 7.97 4.6 2
S1
CHEMBL4630779
 IC50 8.33 8.16 4.7 2
NCI-H460
CHEMBL396
 IC50 7.7 7.68 20.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 4.57 nM 8.34 Effect on mitoxantrone-induced cytotoxicity against HEK293 cells by measuring mi... 32347726
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 4.62 nM 8.34 Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells asses... 32347726
S1 IC50 = 4.65 nM 8.33 Effect on mitoxantrone-induced cytotoxicity against human S1 cells by measuring ... 32347726
S1 IC50 = 10.22 nM 7.99 Effect on topotecan-induced cytotoxicity against human S1 cells by measuring top... 32347726
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 17.88 nM 7.75 Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells asses... 32347726
NCI-H460 IC50 = 20.07 nM 7.7 Effect on mitoxantrone-induced cytotoxicity against human H460 cells by measurin... 32347726
NCI-H460 IC50 = 21.89 nM 7.66 Effect on topotecan-induced cytotoxicity against human H460 cells by measuring t... 32347726
HEK293 IC50 = 25.15 nM 7.6 Effect on topotecan-induced cytotoxicity against HEK293 cells by measuring topot... 32347726
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 47.47 nM 7.32 Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-M... 32347726
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 87.81 nM 7.06 Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-M... 32347726
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 170.0 nM 6.77 Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-... 32347726
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 580.0 nM 6.24 Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-... 32347726

Literature References

PubMed DOI Target Context # Activities
32347726 10.1021/acs.jnatprod.9b01022 Broad substrate specificity ATP-binding cassette transporter ABCG2 12
32347726 10.1021/acs.jnatprod.9b01022 HEK293 4
32347726 10.1021/acs.jnatprod.9b01022 S1 4
32347726 10.1021/acs.jnatprod.9b01022 NCI-H460 4

Data from ChEMBL 36 via Core Engine