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Compound Detail

CHEMBL238125

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Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238125
Phase Preclinical
Structure Type MOL
InChI Key BERLXWPRSBJFHO-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
4.02
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10ClFN6
MW 352.76
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.63

Activity Summary

IC50 11 meas. best 7.46
EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.46 7.345 35.0 4
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
 IC50 7.03 7.03 94.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
 IC50 6.98 6.98 105.0 1
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 6.97 5.87 106.0 2
Hepatitis C virus
CHEMBL379
 EC50 6.05 6.05 890.0 1
Schistosoma mansoni
CHEMBL612893
 IC50 5.14 5.13 7200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 35.0 nM 7.46 Inhibition of TGFBR1 (unknown origin) 30530193
TGF-beta receptor type-1 IC50 = 48.0 nM 7.32 Inhibition of TbetaR-1 (unknown origin) 32092587
TGF-beta receptor type-1 IC50 = 48.0 nM 7.32 Inhibition of TGFbetaR1 (unknown origin) 38626523
TGF-beta receptor type-1 IC50 = 53.0 nM 7.28 Inhibition of TGFBR1 17289388
Unchecked IC50 = 80.0 nM 7.1 Inhibition of TGF-beta1 induced SMAD2/SMAD3 phosphorylation in mouse 4T1 cells b... 32092587
Serine/threonine-protein kinase D2 IC50 = 94.0 nM 7.03 Inhibition of PKD2 (unknown origin) 36538005
Serine/threonine-protein kinase D3 IC50 = 105.0 nM 6.98 Inhibition of PKD3 (unknown origin) 36538005
Serine/threonine-protein kinase D1 IC50 = 106.0 nM 6.97 Inhibition of PKD1 (unknown origin) 36538005
Hepatitis C virus EC50 = 890.0 nM 6.05 Antiviral activity against HCV in Huh7-Rep cells by luciferase assay 17289388
Schistosoma mansoni IC50 = 7200.0 nM 5.14 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649
Schistosoma mansoni IC50 = 7500.0 nM 5.12 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... 33479649
Serine/threonine-protein kinase D1 IC50 = 17000.0 nM 4.77 Inhibition of PKD1 autophosphorylation at S916 residue in human LNCaP cells 36538005

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5303304 HEK-293T 3
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
32092587 10.1016/j.ejmech.2020.112154 Unchecked 2
36538005 10.1021/acs.jmedchem.2c01599 Serine/threonine-protein kinase D1 2
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
38626523 10.1016/j.ejmech.2024.116395 TGF-beta receptor type-1 1
17289388 10.1016/j.bmcl.2007.01.046 Hepatitis C virus 1
22257127 10.1021/jm201265f RAC-alpha serine/threonine-protein kinase 1
22257127 10.1021/jm201265f RAC-beta serine/threonine-protein kinase 1
22257127 10.1021/jm201265f RAC-gamma serine/threonine-protein kinase 1
22257127 10.1021/jm201265f Protein kinase C epsilon type 1
22257127 10.1021/jm201265f Protein kinase C eta type 1
22257127 10.1021/jm201265f Protein kinase C theta type 1
17289388 10.1016/j.bmcl.2007.01.046 TGF-beta receptor type-1 1
17289388 10.1016/j.bmcl.2007.01.046 ADMET 1

Data from ChEMBL 36 via Core Engine