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Compound Detail

CHEMBL5811883

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O=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ncc(C3CCNCC3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5811883
Phase Preclinical
Structure Type MOL
InChI Key FECLECZQPSAYTM-UKILVPOCSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

563.1
MW (Da)
4.69
ALogP
7
HBA
3
HBD
126.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27ClN6O3S
MW 563.08
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.19

Activity Summary

IC50 14 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.05 8.935 0.9 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.07 8.07 8.5 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.82 7.82 15.0 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.64 7.64 23.0 2
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.46 7.46 35.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.4 7.4 40.0 2
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.29 6.29 509.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.9 nM 9.05 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 = 8.5 nM 8.07 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 8.5 nM 8.07 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 15.0 nM 7.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 15.0 nM 7.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Rho-associated protein kinase 2 IC50 = 23.0 nM 7.64 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 23.0 nM 7.64 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 35.0 nM 7.46 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 35.0 nM 7.46 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 40.0 nM 7.4 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 40.0 nM 7.4 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 509.0 nM 6.29 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 509.0 nM 6.29 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -

Data from ChEMBL 36 via Core Engine