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Compound Detail

CHEMBL5527848

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CC(C)c1cnn2c(NCc3ccc(NC(=O)C4(F)CC4)cc3)nc(NC3CCOCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5527848
Phase Preclinical
Structure Type MOL
InChI Key SICVBGDJQNMSDS-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
24
PK Parameters
12
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.89
ALogP
8
HBA
3
HBD
105.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30FN7O2
MW 467.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

IC50 10 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 8.34 8.34 4.6 1
Unchecked
CHEMBL612545
 IC50 8.17 8.17 6.8 1
MM1.S
CHEMBL4296471
 IC50 8.11 8.11 7.7 1
MDA-MB-231
CHEMBL400
 IC50 8.09 8.09 8.1 1
BT-549
CHEMBL614072
 IC50 8.02 8.02 9.7 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.55 7.55 28.0 1
4T1
CHEMBL612589
 IC50 7.53 7.53 29.8 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.58 6.58 260.9 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.09 6.09 805.8 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.42 5.42 3824.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4338.0 ng.hr.mL-1 Mus musculus
AUC 4339.0 ng.hr.mL-1 Mus musculus
AUC 1775.0 ng.hr.mL-1 Mus musculus
AUC 1779.0 ng.hr.mL-1 Mus musculus
CL 304.0 mL.min-1.g-1 Homo sapiens
CL 231.0 mL.min-1.g-1 Rattus norvegicus
CL 518.0 mL.min-1.g-1 Mus musculus
CL 355700.0 mL.min-1.g-1 Homo sapiens
CL 416200.0 mL.min-1.g-1 Rattus norvegicus
CL 2051200.0 mL.min-1.g-1 Mus musculus
CL 19800.0 mL.min-1.g-1 Homo sapiens
CL 48600.0 mL.min-1.g-1 Rattus norvegicus
CL 86200.0 mL.min-1.g-1 Mus musculus
CL 50.1 mL.min-1.kg-1 Mus musculus
Cmax 2.473 ug.mL-1 Mus musculus
F 61.1 % Mus musculus
MRT 1.67 hr Mus musculus
MRT 0.52 hr Mus musculus
T1/2 0.19 hr Homo sapiens
T1/2 0.25 hr Rattus norvegicus
T1/2 0.1117 hr Mus musculus
T1/2 0.83 hr Mus musculus
T1/2 0.95 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
MDA-MB-468 IC50 = 4.6 nM 8.34 Inhibition of cell viability in human MDA-MB-468 cells incubated for 4 days by W... 38885173
Unchecked IC50 = 6.79 nM 8.17 Inhibition of cell viability in human MINO cells incubated for 4 days by WST-8 a... 38885173
MM1.S IC50 = 7.7 nM 8.11 Inhibition of cell viability in human MM1.S cells incubated for 4 days by WST-8 ... 38885173
MDA-MB-231 IC50 = 8.06 nM 8.09 Inhibition of cell viability in human MDA-MB-231 cells incubated for 4 days by W... 38885173
BT-549 IC50 = 9.67 nM 8.02 Inhibition of cell viability in human BT-549 cells incubated for 4 days by WST-8... 38885173
Cyclin-dependent kinase 9 IC50 = 28.01 nM 7.55 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
4T1 IC50 = 29.82 nM 7.53 Inhibition of cell viability in mouse 4T1 cells incubated for 4 days by WST-8 as... 38885173
Cyclin-dependent kinase 7 IC50 = 260.9 nM 6.58 Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
Cyclin-dependent kinase 2 IC50 = 805.8 nM 6.09 Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173
Cyclin-dependent kinase 4 IC50 = 3824.0 nM 5.42 Inhibition of CDK4 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 38885173

Literature References

PubMed DOI Target Context # Activities
38885173 10.1021/acs.jmedchem.4c00233 ADMET 32
38885173 10.1021/acs.jmedchem.4c00233 4T1 4
38885173 10.1021/acs.jmedchem.4c00233 Cyclin-dependent kinase 9 3
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 MDA-MB-231 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