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Compound Detail

CHEMBL5557963

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CCC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557963
Phase Preclinical
Structure Type MOL
InChI Key BJNLYPVJPNQSND-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
24
PK Parameters
12
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
3.80
ALogP
8
HBA
3
HBD
105.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N7O2
MW 437.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-549
CHEMBL614072
 IC50 8.25 8.25 5.6 1
MDA-MB-231
CHEMBL400
 IC50 8.23 8.23 5.9 1
Unchecked
CHEMBL612545
 IC50 8.05 8.05 9.0 1
MDA-MB-468
CHEMBL614335
 IC50 8.0 8.0 10.1 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.76 7.76 17.4 1
4T1
CHEMBL612589
 IC50 7.7 7.7 20.1 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.79 6.79 160.4 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.5 6.5 316.3 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.75 5.75 1771.0 1
MM1.S
CHEMBL4296471
 IC50 5.61 5.61 2438.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4349.0 ng.hr.mL-1 Mus musculus
AUC 4350.0 ng.hr.mL-1 Mus musculus
AUC 1578.0 ng.hr.mL-1 Mus musculus
AUC 1578.0 ng.hr.mL-1 Mus musculus
CL 260.0 mL.min-1.g-1 Homo sapiens
CL 341.0 mL.min-1.g-1 Rattus norvegicus
CL 386.0 mL.min-1.g-1 Mus musculus
CL 303600.0 mL.min-1.g-1 Homo sapiens
CL 614100.0 mL.min-1.g-1 Rattus norvegicus
CL 1530300.0 mL.min-1.g-1 Mus musculus
CL 19600.0 mL.min-1.g-1 Homo sapiens
CL 503000.0 mL.min-1.g-1 Rattus norvegicus
CL 85000.0 mL.min-1.g-1 Mus musculus
CL 52.9 mL.min-1.kg-1 Mus musculus
Cmax 2.867 ug.mL-1 Mus musculus
F 68.9 % Mus musculus
MRT 1.43 hr Mus musculus
MRT 0.33 hr Mus musculus
T1/2 0.2233 hr Homo sapiens
T1/2 0.17 hr Rattus norvegicus
T1/2 0.15 hr Mus musculus
T1/2 0.68 hr Mus musculus
T1/2 0.36 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-549 IC50 = 5.61 nM 8.25 Inhibition of cell viability in human BT-549 cells incubated for 4 days by WST-8... 38885173
MDA-MB-231 IC50 = 5.9 nM 8.23 Inhibition of cell viability in human MDA-MB-231 cells incubated for 4 days by W... 38885173
Unchecked IC50 = 8.98 nM 8.05 Inhibition of cell viability in human MINO cells incubated for 4 days by WST-8 a... 38885173
MDA-MB-468 IC50 = 10.05 nM 8.0 Inhibition of cell viability in human MDA-MB-468 cells incubated for 4 days by W... 38885173
Cyclin-dependent kinase 9 IC50 = 17.44 nM 7.76 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
4T1 IC50 = 20.08 nM 7.7 Inhibition of cell viability in mouse 4T1 cells incubated for 4 days by WST-8 as... 38885173
Cyclin-dependent kinase 7 IC50 = 160.4 nM 6.79 Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
Cyclin-dependent kinase 2 IC50 = 316.3 nM 6.5 Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
Cyclin-dependent kinase 4 IC50 = 1771.0 nM 5.75 Inhibition of CDK4 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
MM1.S IC50 = 2438.0 nM 5.61 Inhibition of cell viability in human MM1.S cells incubated for 4 days by WST-8 ... 38885173

Literature References

PubMed DOI Target Context # Activities
38885173 10.1021/acs.jmedchem.4c00233 ADMET 34
38885173 10.1021/acs.jmedchem.4c00233 Cyclin-dependent kinase 9 7
38885173 10.1021/acs.jmedchem.4c00233 4T1 7
38885173 10.1021/acs.jmedchem.4c00233 MDA-MB-231 4
38885173 10.1021/acs.jmedchem.4c00233 Unchecked 2
38885173 10.1021/acs.jmedchem.4c00233 Cyclin-dependent kinase 2 1
38885173 10.1021/acs.jmedchem.4c00233 Cyclin-dependent kinase 4 1
38885173 10.1021/acs.jmedchem.4c00233 Cyclin-dependent kinase 6 1
38885173 10.1021/acs.jmedchem.4c00233 Cyclin-dependent kinase 7 1
38885173 10.1021/acs.jmedchem.4c00233 MDA-MB-468 1
38885173 10.1021/acs.jmedchem.4c00233 BT-549 1
38885173 10.1021/acs.jmedchem.4c00233 MM1.S 1

Data from ChEMBL 36 via Core Engine