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Compound Detail

CHEMBL6059080

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N#CCC12CCC(NC(=O)Cc3nc4cnc5[nH]ccc5c4n3[C@H]3CC[C@H](CC#N)CC3)(CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6059080
Phase Preclinical
Structure Type MOL
InChI Key OEEIOJZJNUSVKZ-RQZZEUAQSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.83
ALogP
6
HBA
2
HBD
123.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N7O
MW 469.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.55

Activity Summary

IC50 16 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.7 9.175 0.2 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.54 8.2775 2.9 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.33 8.12 4.7 4
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.22 7.1 59.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.2 nM 9.7 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 2.9 nM 8.54 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.7 nM 8.33 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.5 nM 8.19 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK2 IC50 = 6.5 nM 8.19 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK2 IC50 = 6.5 nM 8.19 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 9.0 nM 8.05 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 9.0 nM 8.05 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 9.0 nM 8.05 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 59.6 nM 7.22 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 87.5 nM 7.06 Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standar... -
Tyrosine-protein kinase JAK3 IC50 = 87.5 nM 7.06 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -
Tyrosine-protein kinase JAK3 IC50 = 87.5 nM 7.06 Enzymatic Inhibition Assay: 11-point dosing series were made for each compound b... -

Data from ChEMBL 36 via Core Engine