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Compound Detail

CHEMBL5083772

BIIB-091
🧪 Phase II
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🧪 Phase II
Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083772
Name BIIB-091
Phase Phase II
Structure Type MOL
InChI Key JSAQBOQCZJHWMA-XMMPIXPASA-N

Known Names

Biib-091 Biib091
12
Targets
24
Activities
2
Assay Types
26
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

542.6
MW (Da)
3.04
ALogP
11
HBA
2
HBD
127.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C28H34N10O2
MW 542.65
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.45

Indications

Multiple Sclerosis

Activity Summary

IC50 15 meas. best 8.89
Kd 9 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 Kd 10.15 10.15 0.1 1
Unchecked
CHEMBL612545
 IC50 8.89 8.2271 1.3 7
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.27 7.002 5.4 5
Tyrosine-protein kinase receptor Tie-1
CHEMBL5274
 Kd 7.4 7.4 40.0 1
Early activation antigen CD69
CHEMBL3308911
 IC50 7.16 7.155 70.0 2
CD63 antigen
CHEMBL3713303
 IC50 7.09 7.09 82.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 Kd 7.06 7.06 88.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 Kd 6.7 6.7 200.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 Kd 6.62 6.62 240.0 1
Cyclin-dependent kinase-like 2
CHEMBL5728
 Kd 6.62 6.62 240.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Kd 6.5 6.5 320.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 Kd 6.38 6.38 420.0 1
Aurora kinase A
CHEMBL4722
 Kd 6.18 6.18 660.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 748.0 ng.hr.mL-1 Rattus norvegicus
AUC 943.0 ng.hr.mL-1 Macaca fascicularis
AUC 1675.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1522.0 ng.hr.mL-1 Rattus norvegicus
AUC 1446.0 ng.hr.mL-1 Macaca fascicularis
AUC 6075.0 ng.hr.mL-1 Canis lupus familiaris
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 12.0 mL.min-1.kg-1 Canis lupus familiaris
CL 18.0 mL.min-1.kg-1 Macaca fascicularis
Cmax 1277.07 nM Rattus norvegicus
Cmax 2653.64 nM Canis lupus familiaris
Cmax 2034.46 nM Macaca fascicularis
F 42.0 % Rattus norvegicus
F 89.0 % Canis lupus familiaris
F 31.0 % Macaca fascicularis
Fu 0.26 - Homo sapiens
Fu 0.26 - Homo sapiens
Fu 0.19 - Macaca mulatta
Fu 0.24 - Candida
Fu 0.1 - Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
T1/2 1.1 hr Macaca fascicularis
T1/2 6.0 hr Canis lupus familiaris
Tmax 0.9 hr Rattus norvegicus
Tmax 0.33 hr Macaca fascicularis
Tmax 1.6 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK Kd = 0.07 nM 10.15 Binding affinity to wild-type human full length BTK (M1 to S659 residues) expres... 34734694
Unchecked IC50 = 1.3 nM 8.89 Inhibition of FcgammaRIII mediated TNF alpha secretion in anti-CD16 simulated hu... 34734694
Unchecked IC50 = 3.1 nM 8.51 Inhibition of FcgammaRI mediated TNF alpha secretion in anti-CD64 stimulated hum... 34734694
Unchecked IC50 = 4.5 nM 8.35 Inhibition of FcgammaR induced ROS production in human primary neutrophils 34734694
Tyrosine-protein kinase BTK IC50 = 5.4 nM 8.27 Inhibition of BTK in anti-IgM stimulated human PBMC cells assessed as reduction ... 34734694
Unchecked IC50 = 5.6 nM 8.25 Inhibition of FcgammaRIII mediated TNF alpha secretion in cross-linked anti-CD16... 34734694
Unchecked IC50 = 5.6 nM 8.25 Inhibition of FcgammaR1 mediated TNF alpha secretion in IgG simulated human mono... 34734694
Unchecked IC50 = 8.0 nM 8.1 Inhibition of FcgammaRIII mediated TNF alpha secretion in anti-CD16 stimulated h... 34734694
Tyrosine-protein kinase BTK IC50 = 22.0 nM 7.66 Inhibition of human BTK assessed as reduction in OVA323-329 specific T cells pro... 34734694
Tyrosine-protein kinase BTK IC50 = 24.0 nM 7.62 Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... 34734694
Tyrosine-protein kinase receptor Tie-1 Kd = 40.0 nM 7.4 Binding affinity to wild-type human partial length TIE1 (T819 to A1138 residues)... 34734694
Unchecked IC50 = 57.0 nM 7.24 Inhibition of CD69 in anti-IgD stimulated mouse whole blood 34734694
Early activation antigen CD69 IC50 = 70.0 nM 7.16 Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... 34734694
Early activation antigen CD69 IC50 = 71.0 nM 7.15 Inhibition of CD69 (unknown origin) assessed as reduction in BCR mediated B cell... 34734694
CD63 antigen IC50 = 82.0 nM 7.09 Inhibition of CD63 (unknown origin) assessed as FcepsilonR induced basophil acti... 34734694
Cytoplasmic tyrosine-protein kinase BMX Kd = 88.0 nM 7.06 Binding affinity to wild-type human full length BMX (M1 to H675 residues) expres... 34734694
Dual specificity mitogen-activated protein kinase kinase 2 Kd = 200.0 nM 6.7 Binding affinity to wild-type human full length MEK2 (M1 to V400 residues) expre... 34734694
Cyclin-dependent kinase-like 2 Kd = 240.0 nM 6.62 Binding affinity to wild-type human partial length CDKL2 (M1 to D327 residues) e... 34734694
Tyrosine-protein kinase Tec Kd = 240.0 nM 6.62 Binding affinity to wild-type human partial length TEC (L341 to D620 residues) e... 34734694
Proto-oncogene tyrosine-protein kinase Src Kd = 320.0 nM 6.5 Binding affinity to wild-type human partial length SRC (L240 to L536 residues) e... 34734694

Literature References

PubMed DOI Target Context # Activities
34734694 10.1021/acs.jmedchem.1c00926 ADMET 50
34734694 10.1021/acs.jmedchem.1c00926 Unchecked 30
34734694 10.1021/acs.jmedchem.1c00926 Tyrosine-protein kinase BTK 6
34734694 10.1021/acs.jmedchem.1c00926 No relevant target 4
34734694 10.1021/acs.jmedchem.1c00926 Liver 4
34734694 10.1021/acs.jmedchem.1c00926 Cynomolgus monkey 4
34734694 10.1021/acs.jmedchem.1c00926 Early activation antigen CD69 2
34734694 10.1021/acs.jmedchem.1c00926 Sodium channel protein type 5 subunit alpha 2
34734694 10.1021/acs.jmedchem.1c00926 Cytochrome P450 1A2 1
34734694 10.1021/acs.jmedchem.1c00926 CD63 antigen 1
34734694 10.1021/acs.jmedchem.1c00926 Voltage-dependent L-type calcium channel subunit alpha-1C 1
34734694 10.1021/acs.jmedchem.1c00926 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34734694 10.1021/acs.jmedchem.1c00926 Tyrosine-protein kinase receptor Tie-1 1
34734694 10.1021/acs.jmedchem.1c00926 Tyrosine-protein kinase Tec 1
34734694 10.1021/acs.jmedchem.1c00926 Proto-oncogene tyrosine-protein kinase Src 1
34734694 10.1021/acs.jmedchem.1c00926 Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma 1
34734694 10.1021/acs.jmedchem.1c00926 Dual specificity mitogen-activated protein kinase kinase 2 1
34734694 10.1021/acs.jmedchem.1c00926 Mitogen-activated protein kinase kinase kinase 13 1
34734694 10.1021/acs.jmedchem.1c00926 Cyclin-dependent kinase-like 2 1
34734694 10.1021/acs.jmedchem.1c00926 Cytoplasmic tyrosine-protein kinase BMX 1

Data from ChEMBL 36 via Core Engine