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Compound Detail

CHEMBL4758580

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COc1cn2ncc(-c3ccnc(OC(C)C)c3)c2nc1-c1cnn(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758580
Phase Preclinical
Structure Type MOL
InChI Key WGIIRAICDHPHBO-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.99
ALogP
8
HBA
0
HBD
79.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N6O2
MW 364.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-2
CHEMBL4267
 IC50 9.25 9.25 0.6 1
Unchecked
CHEMBL612545
 IC50 7.96 7.165 11.0 2
Activin receptor type-2A
CHEMBL5616
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-2 IC50 = 0.56 nM 9.25 Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIY... 34055221
Unchecked IC50 = 11.0 nM 7.96 Inhibition of TGFbeta-1-induced Smad3 phosphorylation in human Epi293F cells pre... 34055221
Unchecked IC50 = 430.0 nM 6.37 Inhibition of Activin A-induced Smad3 phosphorylation in human Epi293F cells pre... 34055221
Activin receptor type-2A IC50 = 2300.0 nM 5.64 Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGL... 34055221

Literature References

PubMed DOI Target Context # Activities
34055221 10.1021/acsmedchemlett.0c00679 Unchecked 2
34055221 10.1021/acsmedchemlett.0c00679 ADMET 2
34055221 10.1021/acsmedchemlett.0c00679 TGF-beta receptor type-2 1
34055221 10.1021/acsmedchemlett.0c00679 Activin receptor type-2A 1

Data from ChEMBL 36 via Core Engine