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Compound Detail

CHEMBL3545215

BMS-911543
🧪 Phase II
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🧪 Phase II
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3545215
Name BMS-911543
Phase Phase II
Structure Type MOL
InChI Key JCINBYQJBYJGDM-UHFFFAOYSA-N

Known Names

Bms-911543 JAK2 INHIBITOR BMS-911543
13
Targets
20
Activities
3
Assay Types
24
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

432.5
MW (Da)
3.50
ALogP
8
HBA
1
HBD
85.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Chemical Probe

Extended Properties

Molecular Formula C23H28N8O
MW 432.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.52

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase JAK2 inhibitor INHIBITOR Tyrosine-protein kinase JAK2 ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 15 meas. best 8.96
Kd 4 meas. best 9.32
Ki 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 9.32 9.32 0.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.96 8.03 1.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 6.38 60.0 2
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.19 7.19 65.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.18 7.18 66.0 1
BaF3
CHEMBL614524
 IC50 7.16 6.31 70.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.12 7.12 75.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 Kd 6.96 6.96 110.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 6.44 6.44 360.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Kd 6.44 6.44 360.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.44 6.44 360.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.0 6.0 990.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 5.62 5.62 2400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.52 5.52 3000.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.25 5.25 5600.0 1
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 Kd 5.23 5.23 5864.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 47145.77 ng.hr.mL-1 Mus musculus
AUC 17733.73 ng.hr.mL-1 Mus musculus
AUC 9948.19 ng.hr.mL-1 Mus musculus
AUC 4887589.0 ng.hr.mL-1 Rattus norvegicus
AUC 263843.3 ng.hr.mL-1 Canis lupus familiaris
AUC 1384096.0 ng.hr.mL-1 Rattus norvegicus
CL 0.55 mL.min-1.kg-1 Mus musculus
CL 0.7 mL.min-1.kg-1 Rattus norvegicus
CL 6.5 mL.min-1.kg-1 Canis lupus familiaris
CL 5.3 mL.min-1.kg-1 Macaca fascicularis
F 60.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 100.0 % Mus musculus
F 100.0 % Rattus norvegicus
F 82.0 % Canis lupus familiaris
F 53.0 % Macaca fascicularis
T1/2 0.8167 hr Homo sapiens
T1/2 1.8 hr Mus musculus
T1/2 1.15 hr Rattus norvegicus
T1/2 1.167 hr Canis lupus familiaris
T1/2 5.1 hr Mus musculus
T1/2 5.0 hr Rattus norvegicus
T1/2 2.2 hr Canis lupus familiaris
T1/2 2.4 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Kd = 0.48 nM 9.32 Binding affinity to JAK2 (unknown origin) assessed as dissociation constant 26288683
Tyrosine-protein kinase JAK2 IC50 = 1.1 nM 8.96 Inhibition of recombinant JAK2 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH subs... 26288683
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human SET2 cells incubated for 72 hrs by [3H]... 26288683
Tyrosine-protein kinase JAK2 IC50 = 65.0 nM 7.19 Inhibition of JAK2 in mouse BAF3 cells assessed as reduction in STAT5 phosphoryl... 26288683
Non-receptor tyrosine-protein kinase TYK2 IC50 = 66.0 nM 7.18 Inhibition of recombinant TYK2 (unknown origin) by scintillation counting method 26288683
BaF3 IC50 = 70.0 nM 7.16 Antiproliferative activity against mouse BAF3 cells expressing JAK2 V617F mutant... 26288683
Tyrosine-protein kinase JAK1 IC50 = 75.0 nM 7.12 Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH subs... 26288683
Tyrosine-protein kinase JAK2 IC50 = 80.0 nM 7.1 Inhibition of JAK2 in human SET2 cells assessed as reduction in STAT5 phosphoryl... 26288683
Tyrosine-protein kinase JAK1 Kd = 110.0 nM 6.96 Binding affinity to JAK1 (unknown origin) assessed as dissociation constant 26288683
Tyrosine-protein kinase JAK1 Ki = 360.0 nM 6.44 Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK3 Kd = 360.0 nM 6.44 Binding affinity to JAK3 (unknown origin) assessed as dissociation constant 26288683
Tyrosine-protein kinase JAK3 IC50 = 360.0 nM 6.44 Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH subs... 26288683
Cytochrome P450 1A2 IC50 = 1000.0 nM 6.0 Inhibition of CYP1A2 in human liver microsomes 26288683
JAK3/JAK1 IC50 = 990.0 nM 6.0 Inhibition of JAK1/JAK3 in T cells (unknown origin) assessed as reduction in IL2... 26288683
A549 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human A549 cells incubated for 72 hrs by [3H]... 26288683
NON-PROTEIN TARGET IC50 = 2900.0 nM 5.54 Antiproliferative activity against mouse CTLL-2 cells incubated for 72 hrs by [3... 26288683
Cytochrome P450 3A4 IC50 = 3000.0 nM 5.52 Inhibition of CYP3A4 in human liver microsomes 26288683
BaF3 IC50 = 3500.0 nM 5.46 Antiproliferative activity against IL3-stimulated mouse BAF3 cells incubated for... 26288683
Phosphodiesterase 4 IC50 = 5600.0 nM 5.25 Inhibition of PDE4 (unknown origin) 26288683
Ribosyldihydronicotinamide dehydrogenase [quinone] Kd = 5864.0 nM 5.23 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
26288683 10.1021/acsmedchemlett.5b00226 Mus musculus 11
26288683 10.1021/acsmedchemlett.5b00226 Rattus norvegicus 11
26288683 10.1021/acsmedchemlett.5b00226 Canis familiaris 6
26288683 10.1021/acsmedchemlett.5b00226 Unchecked 5
26288683 10.1021/acsmedchemlett.5b00226 Cynomolgus monkey 4
29191878 10.1126/science.aan4368 Unchecked 4
26288683 10.1021/acsmedchemlett.5b00226 Liver microsome 4
26288683 10.1021/acsmedchemlett.5b00226 Tyrosine-protein kinase JAK2 4
30981576 10.1016/j.bmcl.2019.04.008 Unchecked 3
26288683 10.1021/acsmedchemlett.5b00226 NON-PROTEIN TARGET 3
26288683 10.1021/acsmedchemlett.5b00226 Voltage-gated inwardly rectifying potassium channel KCNH2 2
26288683 10.1021/acsmedchemlett.5b00226 Tyrosine-protein kinase JAK3 2
26288683 10.1021/acsmedchemlett.5b00226 Tyrosine-protein kinase JAK1 2
30981576 10.1016/j.bmcl.2019.04.008 ADMET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
26288683 10.1021/acsmedchemlett.5b00226 ADMET 2
26288683 10.1021/acsmedchemlett.5b00226 BaF3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30981576 10.1016/j.bmcl.2019.04.008 Janus Kinase (JAK) 2
26288683 10.1021/acsmedchemlett.5b00226 A549 1

Data from ChEMBL 36 via Core Engine