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Compound Detail

CHEMBL2138767

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O=C(c1ccoc1)N1CCN(c2cc(-c3cccc(F)c3)nc3cc(-c4ccccc4)nn23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2138767
Phase Preclinical
Structure Type MOL
InChI Key YGKQMTWKQJRGHO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
4.76
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22FN5O2
MW 467.50
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.67

Activity Summary

EC50 2 meas. best 10.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 10.98 10.98 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 0.01057 nM 10.98 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine