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Compound Detail

CHEMBL3885456

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COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885456
Phase Preclinical
Structure Type MOL
InChI Key SXABNFMIJZBSPG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.60
ALogP
7
HBA
1
HBD
91.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O3
MW 401.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.83 6.72 149.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.7 6.392 199.0 5
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.54 5.54 2880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 149.0 nM 6.83 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
NCI-H460 IC50 = 156.0 nM 6.81 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 199.0 nM 6.7 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 27676469
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 300.0 nM 6.52 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 27676469
NCI-H460 IC50 = 305.0 nM 6.52 Potentiation of mitoxantrone induced antiproliferative activity against human H4... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 492.0 nM 6.31 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 505.0 nM 6.3 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 746.0 nM 6.13 Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxan... 28916341
ATP-dependent translocase ABCB1 IC50 = 2880.0 nM 5.54 Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM... 27676469

Literature References

PubMed DOI Target Context # Activities
27676469 10.1016/j.ejmech.2016.09.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 4
28916341 10.1016/j.bmcl.2017.09.009 Unchecked 4
28916341 10.1016/j.bmcl.2017.09.009 NCI-H460 4
28916341 10.1016/j.bmcl.2017.09.009 Broad substrate specificity ATP-binding cassette transporter ABCG2 3
27676469 10.1016/j.ejmech.2016.09.010 ATP-dependent translocase ABCB1 2
29407974 10.1016/j.ejmech.2018.01.012 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine