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Compound Detail

CHEMBL2144131

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COc1cccc(-c2cc3nc(-c4ccco4)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2144131
Phase Preclinical
Structure Type MOL
InChI Key LUYWAESNBCMNFV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.22
ALogP
8
HBA
0
HBD
89.2
PSA (Ų)
0.38
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 C26H23N5O4
MW 469.50
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

EC50 2 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 10.22 10.22 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 0.06041 nM 10.22 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine