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Compound Detail

CHEMBL2139235

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Cc1ccc(-c2nc3nc(C)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2139235
Phase Preclinical
Structure Type MOL
InChI Key VLSPFPDHVSOEQD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
2.96
ALogP
7
HBA
0
HBD
79.8
PSA (Ų)
0.52
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 C22H22N6O2
MW 402.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.13

Activity Summary

EC50 2 meas. best 10.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 10.21 10.21 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 0.06117 nM 10.21 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine