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Compound Detail

CHEMBL5399442

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NS(=O)(=O)c1cccc(Nc2ncc(F)c(N3CCN(c4ccccc4)C(=O)C3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399442
Phase Preclinical
Structure Type MOL
InChI Key FOCASRZXPSAWOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
1.86
ALogP
7
HBA
2
HBD
121.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN6O3S
MW 442.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

Ki 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-2
CHEMBL5467
 Ki 6.63 6.63 236.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-2 Ki = 236.0 nM 6.63 Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residue... 36719862

Literature References

PubMed DOI Target Context # Activities
36719862 10.1021/acs.jmedchem.2c01886 Bone morphogenetic protein receptor type-2 1

Data from ChEMBL 36 via Core Engine