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Compound Detail

CHEMBL2134695

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O=C(Nc1ccccc1)C1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2134695
Phase Preclinical
Structure Type MOL
InChI Key AYHARBJBXKUBCX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
5.51
ALogP
6
HBA
1
HBD
75.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N5O2
MW 463.54
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.95

Activity Summary

EC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.85 6.85 139.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 139.9 nM 6.85 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine