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Compound Detail

CHEMBL2130929

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CCc1c(C)nc2cc(-c3cccc(OC)c3)nn2c1N1CCN(C(=O)c2ccoc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2130929
Phase Preclinical
Structure Type MOL
InChI Key RYCARGPYNCIVIL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.83
ALogP
7
HBA
0
HBD
76.1
PSA (Ų)
0.46
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 C25H27N5O3
MW 445.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.55

Activity Summary

EC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 4.997 nM 8.3 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine