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Compound Detail

CHEMBL2140410

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c1ccc(-c2cc3nc(-c4ccco4)cc(N4CCNCC4)n3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2140410
Phase Preclinical
Structure Type MOL
InChI Key KQLRWNDDMAAWBK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.07
ALogP
6
HBA
1
HBD
58.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O
MW 345.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.78

Activity Summary

EC50 2 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 10.49 10.49 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 0.03209 nM 10.49 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine