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Compound Detail

CHEMBL4514379

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N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514379
Phase Preclinical
Structure Type MOL
InChI Key VZZBCNXVZFAIQX-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
30
PK Parameters
18
Publications
0
Known Names

Molecular Properties

382.8
MW (Da)
2.92
ALogP
7
HBA
1
HBD
92.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClFN6O
MW 382.79
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.98

Activity Summary

IC50 10 meas. best 8.8
Ki 2 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 Ki 9.1 9.1 0.8 1
TGF-beta receptor type-1
CHEMBL2021750
 Ki 8.85 8.85 1.4 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.8 7.7075 1.6 8
TGF-beta receptor type-1
CHEMBL2021750
 IC50 7.3 7.3 50.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10067.38 ng.hr.mL-1 Mus musculus
AUC 30814.6 ng.hr.mL-1 Mus musculus
AUC 15158.48 ng.hr.mL-1 Rattus norvegicus
AUC 34757.33 ng.hr.mL-1 Rattus norvegicus
AUC 2679.53 ng.hr.mL-1 Canis lupus familiaris
AUC 13397.65 ng.hr.mL-1 Canis lupus familiaris
AUC 2335.02 ng.hr.mL-1 Mus musculus
AUC 3827.9 ng.hr.mL-1 Mus musculus
AUC 2220.18 ng.hr.mL-1 Mus musculus
AUC 14928.81 ng.hr.mL-1 Mus musculus
AUC 2832.65 ng.hr.mL-1 Mus musculus
AUC 5741.85 ng.hr.mL-1 Mus musculus
AUC 11483.7 ng.hr.mL-1 Mus musculus
AUC 10335.33 ng.hr.mL-1 Rattus norvegicus
CL 8.3 mL.min-1.kg-1 Mus musculus
CL 5.6 mL.min-1.kg-1 Rattus norvegicus
CL 6.4 mL.min-1.kg-1 Canis lupus familiaris
Cmax 16000.0 nM Mus musculus
Cmax 12700.0 nM Rattus norvegicus
Cmax 11200.0 nM Canis lupus familiaris
Cmax 1500.0 nM Mus musculus
Cmax 2500.0 nM Mus musculus
Cmax 1400.0 nM Mus musculus
Cmax 1500.0 nM Mus musculus
Cmax 200.0 nM Mus musculus
Cmax 450.0 nM Mus musculus
Cmax 920.0 nM Mus musculus
F 100.0 % Mus musculus
F 100.0 % Rattus norvegicus
F 93.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 Ki = 0.8 nM 9.1 Inhibition of TGFBR1 in human whole blood assessed as apparent inhibition consta... 32071685
TGF-beta receptor type-1 Ki = 1.4 nM 8.85 Inhibition of TGFBR1 in mouse whole blood assessed as apparent inhibition consta... 32071685
TGF-beta receptor type-1 IC50 = 1.6 nM 8.8 Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incu... 32071685
TGF-beta receptor type-1 IC50 = 1.8 nM 8.74 Biological Assay: Assays for the compounds reported below were conducted in 1536... -
TGF-beta receptor type-1 IC50 = 1.8 nM 8.74 Biological Assay: Assays for the compounds reported below were conducted in 1536... -
TGF-beta receptor type-1 IC50 = 1.8 nM 8.74 Biological Assay: Assays for the compounds reported below were conducted in 1536... -
TGF-beta receptor type-1 IC50 = 50.0 nM 7.3 Inhibition of TGFbetaR1 in TGFbeta-stimulated mouse NIH3T3 cells assessed as red... 32071685
TGF-beta receptor type-1 IC50 = 150.0 nM 6.82 Inhibition of TGFbetaR1 in TGFbeta-stimulated human T cells assessed as reductio... 32071685
TGF-beta receptor type-1 IC50 = 190.0 nM 6.72 Inhibition of TGFBR1 in TGFbeta-stimulated human NHLF cells assessed as reductio... 32071685
TGF-beta receptor type-1 IC50 = 230.0 nM 6.64 Inhibition of TGFbetaR1 in anti-CD3/anti-CD28/IL-2/TGFbeta -stimulated human Tre... 32071685
TGF-beta receptor type-1 IC50 = 350.0 nM 6.46 Inhibition of TGFbetaR1 in TGFbeta-stimulated mink Mv1Lu cells assessed as reduc... 32071685
Phosphodiesterase 4 IC50 = 11000.0 nM 4.96 Inhibition of PDE4 (unknown origin) by HTRF assay 32071685

Literature References

PubMed DOI Target Context # Activities
32071685 10.1021/acsmedchemlett.9b00552 ADMET 54
34704759 10.1021/acs.jmedchem.0c02043 ADMET 21
32071685 10.1021/acsmedchemlett.9b00552 TGF-beta receptor type-1 8
32071685 10.1021/acsmedchemlett.9b00552 MC-38 6
32071685 10.1021/acsmedchemlett.9b00552 Cytochrome P450 1A2 2
32071685 10.1021/acsmedchemlett.9b00552 Cytochrome P450 2C8 2
32071685 10.1021/acsmedchemlett.9b00552 Cytochrome P450 2C9 2
32071685 10.1021/acsmedchemlett.9b00552 Cytochrome P450 2C19 2
32071685 10.1021/acsmedchemlett.9b00552 Cytochrome P450 2D6 2
32071685 10.1021/acsmedchemlett.9b00552 Cytochrome P450 3A4 2
32071685 10.1021/acsmedchemlett.9b00552 Nuclear receptor subfamily 1 group I member 2 2
32071685 10.1021/acsmedchemlett.9b00552 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32071685 10.1021/acsmedchemlett.9b00552 Salmonella typhimurium 1
32071685 10.1021/acsmedchemlett.9b00552 4T1 1
32071685 10.1021/acsmedchemlett.9b00552 Unchecked 1
32071685 10.1021/acsmedchemlett.9b00552 Phosphodiesterase 4 1
32071685 10.1021/acsmedchemlett.9b00552 No relevant target 1
32071685 10.1021/acsmedchemlett.9b00552 TGF-beta receptor type-2 1

Data from ChEMBL 36 via Core Engine