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Compound Detail

CHEMBL3667995

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NCc1nc(-c2cc(-c3cc(F)c(CO)c(F)c3)c3c(N)ncnn23)cs1

Basic Information

ChEMBL ID CHEMBL3667995
Phase Preclinical
Structure Type MOL
InChI Key FWVKKGSYAGNETL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.33
ALogP
8
HBA
3
HBD
115.3
PSA (Ų)
0.49
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 C17H14F2N6OS
MW 388.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
IC50 8.39 8.39 4.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1-like IC50 = 4.1 nM 8.39 Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated... -

Data from ChEMBL 36 via Core Engine