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Compound Detail

CHEMBL5199417

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C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N6CCCC6)C[C@@H]5C)nc34)cn2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199417
Phase Preclinical
Structure Type MOL
InChI Key WOAXRKYXUKTLEM-QRVBRYPASA-N
8
Targets
9
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
2.33
ALogP
8
HBA
2
HBD
109.4
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N10O
MW 504.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.16

Activity Summary

IC50 9 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 8.92 8.165 1.2 2
Activin receptor type-1-like
CHEMBL5311
 IC50 8.0 8.0 10.0 1
Hepcidin
CHEMBL3989381
 IC50 7.55 7.55 28.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.28 7.28 52.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 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 6.27 6.27 538.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.9 5.9 1250.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 337.6 ng.hr.mL-1 Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Homo sapiens
CL 68.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 151.0 nM Rattus norvegicus
F 46.0 % Rattus norvegicus
Fu 0.043 - Homo sapiens
T1/2 3.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 1.2 nM 8.92 Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues)... 35859885
Activin receptor type-1-like IC50 = 10.0 nM 8.0 Inhibition of recombinant human C-terminal GST tagged ALK1 (144 to end residues)... 35859885
Hepcidin IC50 = 28.0 nM 7.55 Inhibition of Hepcidin in human Huh-7 cells assessed as inhibition of BMP-7 indu... 35859885
Activin receptor type-1 IC50 = 39.0 nM 7.41 Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SM... 35859885
TGF-beta receptor type-1 IC50 = 52.0 nM 7.28 Inhibition of recombinant human GST-tagged full length ALK5 expressed in baculov... 35859885
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 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 = 538.0 nM 6.27 Inhibition of recombinant human N-terminal GST-tagged ALK3 (187 to 532 residues)... 35859885
Fibroblast growth factor receptor 1 IC50 = 1250.0 nM 5.9 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