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Compound Detail

CHEMBL2134144

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

Basic Information

ChEMBL ID CHEMBL2134144
Phase Preclinical
Structure Type MOL
InChI Key CQDWWOBJTHESTO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.39
ALogP
7
HBA
0
HBD
76.1
PSA (Ų)
0.44
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 C26H29N5O3
MW 459.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

EC50 2 meas. best 10.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 10.99 10.99 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 0.01015 nM 10.99 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine