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Compound Detail

CHEMBL5557584

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CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]cc(C)c4c3)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557584
Phase Preclinical
Structure Type MOL
InChI Key HCGVOSYLBCMBNI-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.51
ALogP
6
HBA
2
HBD
105.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7O
MW 417.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 7.76
EC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL2021750
 EC50 7.82 7.82 15.3 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.76 7.76 17.3 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.01 5.01 9870.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1931.0 ng.hr.mL-1 Rattus norvegicus
AUC 668.0 ng.hr.mL-1 Rattus norvegicus
AUC 3352.0 ng.hr.mL-1 Rattus norvegicus
CL 1049.0 ml/hr Rattus norvegicus
CL 3175.0 ml/hr Rattus norvegicus
CL 624.0 ml/hr Rattus norvegicus
Cmax 0.00314 ug.mL-1 Rattus norvegicus
Cmax 0.000546 ug.mL-1 Rattus norvegicus
Cmax 0.001926 ug.mL-1 Rattus norvegicus
F 11.5 % Rattus norvegicus
F 57.9 % Rattus norvegicus
MRT 0.798 hr Rattus norvegicus
MRT 1.29 hr Rattus norvegicus
MRT 2.34 hr Rattus norvegicus
T1/2 0.621 hr Rattus norvegicus
T1/2 0.962 hr Rattus norvegicus
T1/2 1.132 hr Rattus norvegicus
Tmax 0.583 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 EC50 = 15.3 nM 7.82 Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luc... 38626523
TGF-beta receptor type-1 IC50 = 17.3 nM 7.76 Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by AD... 38626523
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9870.0 nM 5.01 Inhibition of human ERG stably expressed in HEK293 cells by manual patch clamp m... 38626523

Literature References

PubMed DOI Target Context # Activities
38626523 10.1016/j.ejmech.2024.116395 ADMET 23
38626523 10.1016/j.ejmech.2024.116395 Unchecked 8
38626523 10.1016/j.ejmech.2024.116395 NIH3T3 4
38626523 10.1016/j.ejmech.2024.116395 Panc02 4
38626523 10.1016/j.ejmech.2024.116395 PANC-1 4
38626523 10.1016/j.ejmech.2024.116395 TGF-beta receptor type-1 4
38626523 10.1016/j.ejmech.2024.116395 4T1 1
38626523 10.1016/j.ejmech.2024.116395 HEK-293T 1
38626523 10.1016/j.ejmech.2024.116395 BEAS-2B 1
38626523 10.1016/j.ejmech.2024.116395 MV4-11 1
38626523 10.1016/j.ejmech.2024.116395 Kasumi 1 1
38626523 10.1016/j.ejmech.2024.116395 U-251 1
38626523 10.1016/j.ejmech.2024.116395 HepG2 1
38626523 10.1016/j.ejmech.2024.116395 MDA-MB-231 1
38626523 10.1016/j.ejmech.2024.116395 Vascular endothelial growth factor receptor 2 1
38626523 10.1016/j.ejmech.2024.116395 Epidermal growth factor receptor 1
38626523 10.1016/j.ejmech.2024.116395 Platelet-derived growth factor receptor alpha 1
38626523 10.1016/j.ejmech.2024.116395 Proto-oncogene tyrosine-protein kinase receptor Ret 1
38626523 10.1016/j.ejmech.2024.116395 Serine/threonine-protein kinase B-raf 1
38626523 10.1016/j.ejmech.2024.116395 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine