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Compound Detail

CHEMBL5411422

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COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)CC1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411422
Phase Preclinical
Structure Type MOL
InChI Key RBDMIBAJVJSVBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
3.13
ALogP
8
HBA
2
HBD
113.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N6O3S
MW 508.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.67

Activity Summary

Ki 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-2
CHEMBL5467
 Ki 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-2 Ki = 430.0 nM 6.37 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