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Compound Detail

CHEMBL5184000

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COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184000
Phase Preclinical
Structure Type MOL
InChI Key KIAKJNRDKPGTQR-OAGGEKHMSA-N
6
Targets
7
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
1.88
ALogP
9
HBA
2
HBD
115.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N9O2
MW 465.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 9.07 8.32 0.8 2
Activin receptor type-1-like
CHEMBL5311
 IC50 8.23 8.23 5.9 1
Hepcidin
CHEMBL3989381
 IC50 8.14 8.14 7.3 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.58 7.58 26.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.6 6.6 251.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 205.31 ng.hr.mL-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Homo sapiens
CL 120.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 75.0 nM Rattus norvegicus
F 49.0 % Rattus norvegicus
Fu 0.099 - Homo sapiens
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 0.85 nM 9.07 Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues)... 35859885
Activin receptor type-1-like IC50 = 5.9 nM 8.23 Inhibition of recombinant human C-terminal GST tagged ALK1 (144 to end residues)... 35859885
Hepcidin IC50 = 7.3 nM 8.14 Inhibition of Hepcidin in human Huh-7 cells assessed as inhibition of BMP-7 indu... 35859885
TGF-beta receptor type-1 IC50 = 26.0 nM 7.58 Inhibition of recombinant human GST-tagged full length ALK5 expressed in baculov... 35859885
Activin receptor type-1 IC50 = 27.0 nM 7.57 Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SM... 35859885
Bone morphogenetic protein receptor type-1A IC50 = 251.0 nM 6.6 Inhibition of recombinant human N-terminal GST-tagged ALK3 (187 to 532 residues)... 35859885
Fibroblast growth factor receptor 1 IC50 = 300.0 nM 6.52 Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... -

Literature References

PubMed DOI Target Context # Activities
35859885 10.1021/acsmedchemlett.2c00206 ADMET 10
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
35859885 10.1021/acsmedchemlett.2c00206 Hepcidin 1

Data from ChEMBL 36 via Core Engine