Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL259077

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259077
Phase Preclinical
Structure Type MOL
InChI Key DBQZASGDXHKXJF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
4.12
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O
MW 371.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 7 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.03 5.0175 9332.5 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.75 4.52 17800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 9332.54 nM 5.03 Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay 18083034
ATP-dependent translocase ABCB1 IC50 = 9549.93 nM 5.02 Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay 18083034
ATP-dependent translocase ABCB1 IC50 = 9549.93 nM 5.02 Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as... 18678495
ATP-dependent translocase ABCB1 IC50 = 9900.0 nM 5.0 Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resista... 19250834
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 17800.0 nM 4.75 Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining 19932960
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 20900.0 nM 4.68 Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay 19932960
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 74131.02 nM 4.13 Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ... 18678495

Literature References

PubMed DOI Target Context # Activities
18083034 10.1016/j.bmc.2007.11.057 ATP-dependent translocase ABCB1 2
19932960 10.1016/j.bmcl.2009.11.004 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
18678495 10.1016/j.bmc.2008.07.034 ATP-dependent translocase ABCB1 1
18678495 10.1016/j.bmc.2008.07.034 Broad substrate specificity ATP-binding cassette transporter ABCG2 1
19250834 10.1016/j.bmc.2009.01.072 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine