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Compound Detail

CHEMBL4764221

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Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCCC(C)(C)O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764221
Phase Preclinical
Structure Type MOL
InChI Key YFUNSPWUHJGDOO-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.66
ALogP
9
HBA
1
HBD
99.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O3
MW 448.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-2
CHEMBL4267
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 7.46 6.83 35.0 2
Activin receptor type-2A
CHEMBL5616
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-2 IC50 = 2.0 nM 8.7 Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIY... 34055221
Unchecked IC50 = 35.0 nM 7.46 Inhibition of TGFbeta-1-induced Smad3 phosphorylation in human Epi293F cells pre... 34055221
Unchecked IC50 = 630.0 nM 6.2 Inhibition of Activin A-induced Smad3 phosphorylation in human Epi293F cells pre... 34055221
Activin receptor type-2A IC50 = 2900.0 nM 5.54 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