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Compound Detail

CHEMBL5181872

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COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)c(F)c4)c3n2)[C@@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181872
Phase Preclinical
Structure Type MOL
InChI Key CXZJXVJPISUKMR-IYBDPMFKSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
2.58
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31FN8O2
MW 482.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 8.89 7.4433 1.3 3
Activin receptor type-1-like
CHEMBL5311
 IC50 7.66 7.66 22.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 6.68 6.68 207.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.52 6.52 300.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.52 6.52 300.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.52 6.52 300.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.82 5.82 1515.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 1.3 nM 8.89 Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues)... 35859885
Activin receptor type-1-like IC50 = 22.0 nM 7.66 Inhibition of recombinant human C-terminal GST tagged ALK1 (144 to end residues)... 35859885
Activin receptor type-1 IC50 = 119.0 nM 6.92 Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SM... 35859885
TGF-beta receptor type-1 IC50 = 207.0 nM 6.68 Inhibition of recombinant human GST-tagged full length ALK5 expressed in baculov... 35859885
Activin receptor type-1 IC50 = 300.0 nM 6.52 HTRF Assay (1 mM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The ... -
Fibroblast growth factor receptor 3 IC50 = 300.0 nM 6.52 Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... -
Fibroblast growth factor receptor 1 IC50 = 300.0 nM 6.52 Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... -
Fibroblast growth factor receptor 2 IC50 = 300.0 nM 6.52 Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... -
Bone morphogenetic protein receptor type-1A IC50 = 1515.0 nM 5.82 Inhibition of recombinant human N-terminal GST-tagged ALK3 (187 to 532 residues)... 35859885

Literature References

PubMed DOI Target Context # Activities
35859885 10.1021/acsmedchemlett.2c00206 Unchecked 3
35859885 10.1021/acsmedchemlett.2c00206 Activin receptor type-1 2
35859885 10.1021/acsmedchemlett.2c00206 Activin receptor type-1-like 1
35859885 10.1021/acsmedchemlett.2c00206 Bone morphogenetic protein receptor type-1A 1
35859885 10.1021/acsmedchemlett.2c00206 TGF-beta receptor type-1 1

Data from ChEMBL 36 via Core Engine