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Compound Detail

CHEMBL4846921

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CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846921
Phase Preclinical
Structure Type MOL
InChI Key MQMVBXQAIMTOTQ-UHFFFAOYSA-N
16
Targets
17
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
4.62
ALogP
8
HBA
2
HBD
90.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O2S2
MW 508.67
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.89

Activity Summary

IC50 17 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.74 8.74 1.8 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.54 8.54 2.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.49 8.49 3.2 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.47 8.47 3.4 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.37 8.37 4.3 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 8.36 8.36 4.4 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
 IC50 8.31 8.31 4.9 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 8.15 8.08 7.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 8.11 8.11 7.7 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.11 8.11 7.8 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.07 8.07 8.5 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 7.86 7.86 13.9 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 7.66 7.66 22.0 1
Ephrin type-B receptor 1
CHEMBL5072
 IC50 7.53 7.53 29.8 1
Unchecked
CHEMBL612545
 IC50 6.58 6.58 260.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.57 5.57 2700.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 15.8 % Mus musculus
F 37.1 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 1.8 nM 8.74 Inhibition of JAK1 (unknown origin) 34324343
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.9 nM 8.54 Inhibition of RET (unknown origin) 34324343
Tyrosine-protein kinase JAK3 IC50 = 3.2 nM 8.49 Inhibition of JAK3 (unknown origin) 34324343
Proto-oncogene tyrosine-protein kinase Src IC50 = 3.4 nM 8.47 Inhibition of Src (unknown origin) 34324343
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.3 nM 8.37 Inhibition of TYK2 (unknown origin) 34324343
Epithelial discoidin domain-containing receptor 1 IC50 = 4.4 nM 8.36 Inhibition of DDR1 (unknown origin) 34324343
Tyrosine-protein kinase Fes/Fps IC50 = 4.9 nM 8.31 Inhibition of Fes (unknown origin) 34324343
Focal adhesion kinase 1 IC50 = 7.0 nM 8.15 Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay 34324343
Tyrosine-protein kinase Lck IC50 = 7.8 nM 8.11 Inhibition of Lck (unknown origin) 34324343
Tyrosine-protein kinase Fyn IC50 = 7.7 nM 8.11 Inhibition of Fyn (unknown origin) 34324343
Cyclin-dependent kinase 4 IC50 = 8.5 nM 8.07 Inhibition of CDK4 (unknown origin) 34324343
Focal adhesion kinase 1 IC50 = 9.7 nM 8.01 Inhibition of FAK (unknown origin) 34324343
Casein kinase II subunit alpha IC50 = 13.9 nM 7.86 Inhibition of CK2alpha1 (unknown origin) 34324343
Proto-oncogene tyrosine-protein kinase ROS IC50 = 22.0 nM 7.66 Inhibition of ROS (unknown origin) 34324343
Ephrin type-B receptor 1 IC50 = 29.8 nM 7.53 Inhibition of EphB1 (unknown origin) 34324343
Unchecked IC50 = 260.0 nM 6.58 Inhibition of FYK Y379 mutant phosphorylation in human MDA-MB-231 cells by in-ce... 34324343
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2700.0 nM 5.57 Inhibition of human ERG by patch-clamp assay 34324343

Literature References

PubMed DOI Target Context # Activities
34324343 10.1021/acs.jmedchem.1c00459 MDA-MB-231 23
34324343 10.1021/acs.jmedchem.1c00459 Focal adhesion kinase 1 13
34324343 10.1021/acs.jmedchem.1c00459 Unchecked 11
34324343 10.1021/acs.jmedchem.1c00459 HCT-116 7
34324343 10.1021/acs.jmedchem.1c00459 ADMET 7
34324343 10.1021/acs.jmedchem.1c00459 BaF3 6
34324343 10.1021/acs.jmedchem.1c00459 Receptor-type tyrosine-protein kinase FLT3 4
34324343 10.1021/acs.jmedchem.1c00459 MV4-11 3
34324343 10.1021/acs.jmedchem.1c00459 Mitogen-activated protein kinase; ERK1/ERK2 2
34324343 10.1021/acs.jmedchem.1c00459 Tyrosine-protein kinase Fyn 2
34324343 10.1021/acs.jmedchem.1c00459 Ephrin type-B receptor 1 2
34324343 10.1021/acs.jmedchem.1c00459 Epithelial discoidin domain-containing receptor 1 2
34324343 10.1021/acs.jmedchem.1c00459 Tyrosine-protein kinase JAK3 2
34324343 10.1021/acs.jmedchem.1c00459 Non-receptor tyrosine-protein kinase TYK2 2
34324343 10.1021/acs.jmedchem.1c00459 Casein kinase II subunit alpha 2
34324343 10.1021/acs.jmedchem.1c00459 Proto-oncogene tyrosine-protein kinase receptor Ret 2
34324343 10.1021/acs.jmedchem.1c00459 Tyrosine-protein kinase Fes/Fps 2
34324343 10.1021/acs.jmedchem.1c00459 Tyrosine-protein kinase Lck 2
34324343 10.1021/acs.jmedchem.1c00459 Tyrosine-protein kinase JAK1 2
34324343 10.1021/acs.jmedchem.1c00459 Proto-oncogene tyrosine-protein kinase Src 2

Data from ChEMBL 36 via Core Engine