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Compound Detail

CHEMBL5437902

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COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CC(F)(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437902
Phase Preclinical
Structure Type MOL
InChI Key XNFOVRWWNWNLRB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.56
ALogP
7
HBA
2
HBD
110.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN5O3S
MW 429.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

Ki 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-2
CHEMBL5467
 Ki 7.75 7.75 18.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.35 hr Mus musculus
T1/2 2.833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-2 Ki = 18.0 nM 7.75 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 ADMET 4
36719862 10.1021/acs.jmedchem.2c01886 Bone morphogenetic protein receptor type-2 1

Data from ChEMBL 36 via Core Engine