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Compound Detail

CHEMBL2131986

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Cc1nc2cc(-c3ccc(F)cc3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2131986
Phase Preclinical
Structure Type MOL
InChI Key MCHKLISZOANECM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.71
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.51
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 C23H22FN5O2
MW 419.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.13

Activity Summary

EC50 2 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 9.04 9.04 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 EC50 = 0.9231 nM 9.04 PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABC... -

Data from ChEMBL 36 via Core Engine