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Compound Detail

CHEMBL364623

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Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364623
Phase Preclinical
Structure Type MOL
InChI Key WFRLFWGASBLYTC-UHFFFAOYSA-N
17
Targets
26
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
4.51
ALogP
6
HBA
2
HBD
79.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN5OS
MW 373.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.37

Activity Summary

IC50 24 meas. best 9.1
Ki 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.89 9.89 0.1 1
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 Ki 9.89 9.89 0.1 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 9.1 9.1 0.8 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 9.0 9.0 1.0 2
Unchecked
CHEMBL612545
 IC50 9.0 7.6483 1.0 6
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 9.0 9.0 1.0 1
K562
CHEMBL385
 IC50 8.8 8.8 1.6 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 8.7 8.7 2.0 2
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 8.7 8.7 2.0 1
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 8.52 8.52 3.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 8.4 8.4 4.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.22 8.22 6.0 1
PC-3
CHEMBL390
 IC50 7.17 7.17 67.0 1
T-cell
CHEMBL614309
 IC50 7.1 7.1 80.0 1
MAP kinase p38
CHEMBL2094115
 IC50 6.7 6.7 202.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.3 5.79 500.0 2
PBMC
CHEMBL613107
 IC50 6.17 6.17 670.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.28 5.28 5200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2000.0 nM Rattus norvegicus
Cmax 2000.0 nM Rattus norvegicus
F 65.0 % Rattus norvegicus
F 65.0 % Rattus norvegicus
MRT 4.0 hr Rattus norvegicus
MRT 4.0 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase LCK Ki = 0.13 nM 9.89 Inhibition of murine Lck in presence of ATP 17154512
Unchecked Ki = 0.13 nM 9.89 In vitro inhibitory activity against recombinant p56 lck tyrosine kinase express... 15546730
Tyrosine-protein kinase Fgr IC50 = 0.8 nM 9.1 Inhibition of Fgr 17154512
Unchecked IC50 = 1.0 nM 9.0 Inhibitory activity against B lymphoid tyrosine kinase 15546730
Tyrosine-protein kinase Fyn IC50 = 1.0 nM 9.0 Inhibition of Fyn 17154512
Tyrosine-protein kinase Lck IC50 = 1.0 nM 9.0 Inhibition of human Lck in presence of ATP 17154512
Unchecked IC50 = 1.0 nM 9.0 Inhibitory activity against Lck tyrosine kinase 15546730
Tyrosine-protein kinase Fyn IC50 = 1.0 nM 9.0 inhibitory activity against Fyn protein kinase 15546730
Unchecked IC50 = 1.2 nM 8.92 In vitro inhibitory activity against recombinant p56 lck tyrosine kinase express... 15546730
K562 IC50 = 1.6 nM 8.8 Antiproliferative activity against human K562 cells after 72 hrs 15615512
Tyrosine-protein kinase Yes IC50 = 2.0 nM 8.7 Inhibition of Yes 17154512
Tyrosine-protein kinase HCK IC50 = 2.0 nM 8.7 inhibitory activity against Hck kinase 15546730
Tyrosine-protein kinase HCK IC50 = 2.0 nM 8.7 Inhibition of Hck 17154512
Bcr/Abl fusion protein IC50 = 3.0 nM 8.52 Inhibition of Bcr-Abl in presence of ATP 17154512
Tyrosine-protein kinase Lyn IC50 = 4.0 nM 8.4 Inhibition of Lyn 17154512
Tyrosine-protein kinase JAK3 IC50 = 6.0 nM 8.22 inhibitory activity against Janus kinase 3 15546730
PC-3 IC50 = 67.0 nM 7.17 Antiproliferative activity against human PC3 cells after 72 hrs 15615512
Unchecked IC50 = 80.0 nM 7.1 In vivo inhibitory activity against proliferation of normal human peripheral blo... 15546730
T-cell IC50 = 80.0 nM 7.1 Inhibition of anti CD3/anti CD28-induced T cell proliferation 17154512
MAP kinase p38 IC50 = 202.0 nM 6.7 Inhibition of p38 kinase 17154512

Literature References

PubMed DOI Target Context # Activities
17154512 10.1021/jm060727j Rattus norvegicus 9
15546730 10.1016/j.bmcl.2004.09.093 ADMET 8
15546730 10.1016/j.bmcl.2004.09.093 Unchecked 8
17154512 10.1021/jm060727j Mus musculus 2
15546730 10.1016/j.bmcl.2004.09.093 Rattus norvegicus 2
15546730 10.1016/j.bmcl.2004.09.093 Proto-oncogene tyrosine-protein kinase Src 1
15615512 10.1021/jm049486a PC-3 1
17154512 10.1021/jm060727j MAP kinase p38 1
17154512 10.1021/jm060727j Bcr/Abl fusion protein 1
17154512 10.1021/jm060727j Proto-oncogene tyrosine-protein kinase Src 1
17154512 10.1021/jm060727j Proto-oncogene tyrosine-protein kinase LCK 1
17154512 10.1021/jm060727j Tyrosine-protein kinase Lck 1
17154512 10.1021/jm060727j T-cell 1
15546730 10.1016/j.bmcl.2004.09.093 Tyrosine-protein kinase HCK 1
15546730 10.1016/j.bmcl.2004.09.093 Tyrosine-protein kinase Fyn 1
15546730 10.1016/j.bmcl.2004.09.093 Receptor tyrosine-protein kinase erbB-2 1
15546730 10.1016/j.bmcl.2004.09.093 Vascular endothelial growth factor receptor 2 1
15546730 10.1016/j.bmcl.2004.09.093 Cyclin-dependent kinase 4 1
15546730 10.1016/j.bmcl.2004.09.093 Cyclin-dependent kinase 2 1
15546730 10.1016/j.bmcl.2004.09.093 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine