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Compound Detail

CHEMBL5997138

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O=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5997138
Phase Preclinical
Structure Type MOL
InChI Key UAHMLABNZNESHG-ROPPNANJSA-N
7
Targets
40
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

479.9
MW (Da)
4.22
ALogP
6
HBA
2
HBD
113.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN5O3S
MW 479.95
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.61

Activity Summary

IC50 40 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.6 9.324 0.2 5
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.15 9.04 0.7 6
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.1 8.844 0.8 5
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.82 8.7267 1.5 6
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 8.39 8.2333 4.1 6
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.17 7.0167 68.0 6
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.89 6.7033 128.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.25 nM 9.6 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.25 nM 9.6 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.25 nM 9.6 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 0.7 nM 9.15 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 0.8 nM 9.1 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 0.95 nM 9.02 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.0 nM 9.0 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -

Data from ChEMBL 36 via Core Engine