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Compound Detail

CHEMBL5898479

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N#CC[C@H]1CC[C@H](n2c(CC(=O)NC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5898479
Phase Preclinical
Structure Type MOL
InChI Key MHXZXPSUUPWZDU-JCNLHEQBSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.40
ALogP
6
HBA
2
HBD
108.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N6O2
MW 420.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

IC50 16 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.52 9.52 0.3 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.68 8.68 2.1 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.39 8.39 4.1 4
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.64 7.64 23.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.3 nM 9.52 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK1 IC50 = 0.3 nM 9.52 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.3 nM 9.52 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 0.3 nM 9.52 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 2.1 nM 8.68 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK2 IC50 = 2.1 nM 8.68 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 2.1 nM 8.68 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 2.1 nM 8.68 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.1 nM 8.39 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.1 nM 8.39 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.1 nM 8.39 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.1 nM 8.39 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 23.1 nM 7.64 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK3 IC50 = 23.1 nM 7.64 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 23.1 nM 7.64 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 23.1 nM 7.64 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -

Data from ChEMBL 36 via Core Engine