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Compound Detail

CHEMBL3896101

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Fc1cc(F)nc(NCc2ccc(CNc3nc(F)cc(F)n3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896101
Phase Preclinical
Structure Type MOL
InChI Key IXLPHBYXVAJQKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.05
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12F4N6
MW 364.31
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL5556
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 1.0 nM 9.0 Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously r... -

Data from ChEMBL 36 via Core Engine