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Compound Detail

CHEMBL1995703

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Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1995703
Phase Preclinical
Structure Type MOL
InChI Key JVDOKQYTTYUYDV-UHFFFAOYSA-N
13
Targets
45
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

509.7
MW (Da)
4.10
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N7O2S
MW 509.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.75

Activity Summary

IC50 41 meas. best 9.29
Kd 2 meas. best 6.91
Ki 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.29 9.29 0.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.85 8.2111 1.4 9
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.81 7.76 1.5 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.58 6.9733 2.6 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.77 7.6567 17.0 3
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.77 7.27 17.0 2
Unchecked
CHEMBL612545
 IC50 7.77 7.77 17.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.92 6.6927 120.0 11
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 6.91 6.91 123.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 6.91 6.91 123.0 1
Wee1-like protein kinase
CHEMBL5491
 Ki 6.9 6.9 125.9 1
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 6.89 6.48 130.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.89 6.37 130.0 2
BaF3
CHEMBL614524
 IC50 6.77 6.77 170.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.51 nM 9.29 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Tyrosine-protein kinase JAK2 IC50 = 1.4 nM 8.85 AlphaLisa Assay: 1. Add 20 μl of the diluted compound to each well of the 384-we... -
Tyrosine-protein kinase JAK3 IC50 = 1.53 nM 8.81 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Tyrosine-protein kinase JAK3 IC50 = 1.58 nM 8.8 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Tyrosine-protein kinase JAK2 IC50 = 1.8 nM 8.74 AlphaLisa Assay: 1. Add 20 μl of the diluted compound to each well of the 384-we... -
Bromodomain-containing protein 2 IC50 = 2.63 nM 8.58 Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Lumin... -
Tyrosine-protein kinase JAK2 IC50 = 6.0 nM 8.22 Inhibition of JAK2 (unknown origin) 32120325
Tyrosine-protein kinase JAK2 IC50 = 6.0 nM 8.22 Inhibition of JAK2 (unknown origin) 32787081
Tyrosine-protein kinase JAK2 IC50 = 6.0 nM 8.22 Inhibition of JAK2 (unknown origin) 28195723
Tyrosine-protein kinase JAK2 IC50 = 6.0 nM 8.22 Inhibition of JAK2 (unknown origin) 28280261
Tyrosine-protein kinase JAK2 IC50 = 6.0 nM 8.22 Inhibition of human JAK2 27668758
Tyrosine-protein kinase JAK2 IC50 = 6.25 nM 8.2 Inhibition of JAK2 (unknown origin) 27559828
Unchecked IC50 = 17.0 nM 7.77 Inhibition of FAK (unknown origin) 28280261
Receptor-type tyrosine-protein kinase FLT3 IC50 = 17.0 nM 7.77 Inhibition of FLT3 (unknown origin) 27559828
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 17.0 nM 7.77 Inhibition of RET (unknown origin) 32120325
Receptor-type tyrosine-protein kinase FLT3 IC50 = 25.0 nM 7.6 Inhibition of FLT3 (unknown origin) 28280261
Receptor-type tyrosine-protein kinase FLT3 IC50 = 25.0 nM 7.6 Inhibition of FLT3 (unknown origin) 32120325
Tyrosine-protein kinase JAK2 IC50 = 97.6 nM 7.01 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Bromodomain-containing protein 4 IC50 = 120.0 nM 6.92 Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Lumin... -
Bromodomain testis-specific protein Kd = 123.0 nM 6.91 Binding affinity to human N-terminal His6-tagged BRDTexpressed in Escherichia co... 27559828

Literature References

PubMed DOI Target Context # Activities
33691794 10.1186/s13148-021-01037-1 A549 4
27559828 10.1021/acs.jmedchem.6b00438 Bromodomain testis-specific protein 2
28280261 10.1038/nrd.2016.266 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28586718 10.1016/j.ejmech.2017.05.049 Bromodomain-containing protein 4 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK3 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK2 1
32787081 10.1021/acs.jmedchem.0c00962 Tyrosine-protein kinase JAK2 1
32787081 10.1021/acs.jmedchem.0c00962 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL3301361 No relevant target 1
28195723 10.1021/acs.jmedchem.6b01761 Tyrosine-protein kinase JAK2 1
28195723 10.1021/acs.jmedchem.6b01761 Bromodomain-containing protein 4 1
28280261 10.1038/nrd.2016.266 Unchecked 1
28280261 10.1038/nrd.2016.266 Receptor-type tyrosine-protein kinase FLT3 1
28280261 10.1038/nrd.2016.266 Tyrosine-protein kinase JAK2 1
28280261 10.1038/nrd.2016.266 Bromodomain testis-specific protein 1
27668758 10.1016/j.ejmech.2016.08.055 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine