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Compound Detail

CHEMBL3924132

BOS-172722
Phase I
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Phase I
CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924132
Name BOS-172722
Phase Phase I
Structure Type MOL
InChI Key SGWLRDAOCLITOM-UHFFFAOYSA-N

Known Names

Bos-172722 Bos172722
6
Targets
15
Activities
2
Assay Types
13
PK Parameters
15
Publications
2
Known Names
1
Indications

Molecular Properties

446.6
MW (Da)
4.73
ALogP
9
HBA
2
HBD
102.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C24H30N8O
MW 446.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.50

Indications

Neoplasms

Activity Summary

IC50 13 meas. best 8.52
Ki 2 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 9.96 9.96 0.1 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.52 8.075 3.0 8
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.32 7.32 48.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.12 7.12 76.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.04 7.04 92.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.62 6.62 242.0 1
CDK2/Cyclin A2
CHEMBL3038469
 Ki 6.29 6.29 510.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.99 5.99 1020.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4912.16 ng.hr.mL-1 Mus musculus
AUC 5059.52 ng.hr.mL-1 Rattus norvegicus
CL 26.3 mL.min-1.g-1 Mus musculus
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 10.1 mL.min-1.kg-1 Rattus norvegicus
CL 10.9 mL.min-1.kg-1 Mus musculus
CL 8000.0 mL.min-1.g-1 Homo sapiens
Cmax 813.0 nM Rattus norvegicus
Cmax 2757.0 nM Mus musculus
F 81.0 % Mus musculus
F 63.0 % Rattus norvegicus
T1/2 4.66 hr Rattus norvegicus
T1/2 2.68 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 0.11 nM 9.96 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried ou... -
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... -
Dual specificity protein kinase TTK IC50 = 11.0 nM 7.96 Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... 30199249
Dual specificity protein kinase TTK IC50 = 11.0 nM 7.96 Inhibition of recombinant MPS1 (unknown origin) in presence of ATP 38095579
Dual specificity protein kinase TTK IC50 = 11.0 nM 7.96 Inhibition of MPS1 (unknown origin) 37037136
Dual specificity protein kinase TTK IC50 = 11.0 nM 7.96 Inhibition of TTK (unknown origin) 38795520
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 48.0 nM 7.32 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expresse... 30199249
Dual specificity protein kinase TTK IC50 = 63.0 nM 7.2 Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... 30199249
Mitogen-activated protein kinase 9 IC50 = 76.0 nM 7.12 Inhibition of recombinant human full length His-tagged JNK2 expressed in baculov... 30199249
Mitogen-activated protein kinase 8 IC50 = 92.0 nM 7.04 Inhibition of recombinant human full length His-tagged JNK1 expressed in baculov... 30199249
Mitogen-activated protein kinase 10 IC50 = 242.0 nM 6.62 Inhibition of recombinant human full length N-terminal GST-tagged JNK3 expressed... 30199249
CDK2/Cyclin A2 Ki = 510.0 nM 6.29 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249
CDK2/Cyclin A2 IC50 = 1020.0 nM 5.99 Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... 30199249

Literature References

PubMed DOI Target Context # Activities
30199249 10.1021/acs.jmedchem.8b00690 Mus musculus 10
30199249 10.1021/acs.jmedchem.8b00690 ADMET 7
30199249 10.1021/acs.jmedchem.8b00690 Rattus norvegicus 6
30199249 10.1021/acs.jmedchem.8b00690 Dual specificity protein kinase TTK 3
30199249 10.1021/acs.jmedchem.8b00690 No relevant target 3
30199249 10.1021/acs.jmedchem.8b00690 CDK2/Cyclin A2 2
30199249 10.1021/acs.jmedchem.8b00690 Mitogen-activated protein kinase 8 2
30199249 10.1021/acs.jmedchem.8b00690 Mitogen-activated protein kinase 9 2
30199249 10.1021/acs.jmedchem.8b00690 Mitogen-activated protein kinase 10 2
30199249 10.1021/acs.jmedchem.8b00690 Leucine-rich repeat serine/threonine-protein kinase 2 2
30199249 10.1021/acs.jmedchem.8b00690 Unchecked 1
38095579 10.1021/acs.jmedchem.3c00963 Dual specificity protein kinase TTK 1
37037136 10.1016/j.ejmech.2023.115334 Dual specificity protein kinase TTK 1
38795520 10.1016/j.ejmech.2024.116504 ADMET 1
38795520 10.1016/j.ejmech.2024.116504 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine