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Compound Detail

CHEMBL5085753

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CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085753
Phase Preclinical
Structure Type MOL
InChI Key BNSPEWBMGVWZFC-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

727.9
MW (Da)
5.95
ALogP
9
HBA
2
HBD
114.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H49N9O3
MW 727.91
Aromatic Rings 5
Heavy Atoms 54
NP-Likeness -0.94

Activity Summary

IC50 13 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.52 7.825 3.0 2
CAL-51
CHEMBL1075411
 IC50 7.8 7.8 16.0 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
 IC50 7.46 7.46 35.0 1
Unchecked
CHEMBL612545
 IC50 7.32 7.32 48.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.72 6.72 192.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.64 6.555 229.0 2
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 6.26 6.26 545.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.22 6.22 602.0 1
Testis-specific serine/threonine-protein kinase 2
CHEMBL6014
 IC50 6.03 6.03 944.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.89 5.89 1300.0 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 IC50 5.83 5.83 1480.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13247.96 ng.hr.mL-1 Rattus norvegicus
AUC 3850.64 ng.hr.mL-1 Mus musculus
CL 2.8 mL.min-1.kg-1 Rattus norvegicus
CL 8.8 mL.min-1.kg-1 Mus musculus
MRT 4.3 hr Rattus norvegicus
MRT 0.98 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu k... 34459599
CAL-51 IC50 = 16.0 nM 7.8 Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... 34459599
Testis-specific serine/threonine-protein kinase 1 IC50 = 35.0 nM 7.46 Inhibition of TSSK1 (unknown origin) by Z-lyte assay 34459599
Unchecked IC50 = 48.0 nM 7.32 Inhibition of KNL1 autophosphorylation at T943 residue in human CAL-51 cells mea... 34459599
Dual specificity protein kinase TTK IC50 = 74.0 nM 7.13 Inhibition of TTK autophosphorylation at T686 residue in human CAL-51 cells meas... 34459599
Mitogen-activated protein kinase 8 IC50 = 192.0 nM 6.72 Inhibition of JNK1 (unknown origin) by Z-lyte assay 34459599
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 229.0 nM 6.64 Inhibition of LRRK2 G2019S mutant (unknown origin) by ADAPTA assay 34459599
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 342.0 nM 6.47 Inhibition of LRRK2 (unknown origin) by ADAPTA assay 34459599
Serine/threonine-protein kinase Chk2 IC50 = 545.0 nM 6.26 Inhibition of CHK2 (unknown origin) by Z-lyte assay 34459599
Mitogen-activated protein kinase 9 IC50 = 602.0 nM 6.22 Inhibition of JNK2 (unknown origin) by Z-lyte assay 34459599
Testis-specific serine/threonine-protein kinase 2 IC50 = 944.0 nM 6.03 Inhibition of TSSK2 (unknown origin) by Z-lyte assay 34459599
Proto-oncogene tyrosine-protein kinase Src IC50 = 1300.0 nM 5.89 Inhibition of SRC N1 (unknown origin) by Z-lyte assay 34459599
MAP kinase-activated protein kinase 3 IC50 = 1480.0 nM 5.83 Inhibition of MAPKAPK3 (unknown origin) by Z-lyte assay 34459599

Literature References

PubMed DOI Target Context # Activities
34459599 10.1021/acs.jmedchem.1c00635 Unchecked 13
34459599 10.1021/acs.jmedchem.1c00635 ADMET 11
34459599 10.1021/acs.jmedchem.1c00635 Leucine-rich repeat serine/threonine-protein kinase 2 4
34459599 10.1021/acs.jmedchem.1c00635 Serine/threonine-protein kinase Chk2 2
34459599 10.1021/acs.jmedchem.1c00635 Testis-specific serine/threonine-protein kinase 1 2
34459599 10.1021/acs.jmedchem.1c00635 Testis-specific serine/threonine-protein kinase 2 2
34459599 10.1021/acs.jmedchem.1c00635 Proto-oncogene tyrosine-protein kinase Src 2
34459599 10.1021/acs.jmedchem.1c00635 MAP kinase-activated protein kinase 3 2
34459599 10.1021/acs.jmedchem.1c00635 Mitogen-activated protein kinase 9 2
34459599 10.1021/acs.jmedchem.1c00635 Mitogen-activated protein kinase 8 2
34459599 10.1021/acs.jmedchem.1c00635 Dual specificity protein kinase TTK 2
34459599 10.1021/acs.jmedchem.1c00635 Cytochrome P450 3A4 1
34459599 10.1021/acs.jmedchem.1c00635 No relevant target 1
34459599 10.1021/acs.jmedchem.1c00635 CAL-51 1
34459599 10.1021/acs.jmedchem.1c00635 Cytochrome P450 2C8 1
34459599 10.1021/acs.jmedchem.1c00635 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34459599 10.1021/acs.jmedchem.1c00635 Substance-P receptor 1
34459599 10.1021/acs.jmedchem.1c00635 Substance-K receptor 1
34459599 10.1021/acs.jmedchem.1c00635 Muscarinic acetylcholine receptor M1 1
34459599 10.1021/acs.jmedchem.1c00635 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine