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Compound Detail

CHEMBL3986129

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COc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3986129
Phase Preclinical
Structure Type MOL
InChI Key DDBWDRLKMVNSDA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.79
ALogP
8
HBA
2
HBD
94.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F2N6O2
MW 388.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

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