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Compound Detail

CHEMBL300936

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CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300936
Phase Preclinical
Structure Type MOL
InChI Key FDWQSLRDIBRKEI-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
22
PK Parameters
20
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
3.34
ALogP
9
HBA
4
HBD
120.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O4S2
MW 490.65
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.52 8.52 3.0 1
A2780
CHEMBL614004
 IC50 7.54 7.53 29.0 2
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.52 7.52 30.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.0 7.0 100.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.25 5.25 5600.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.585 24000.0 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 4.54 4.54 29000.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 4.46 4.46 35000.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 4.35 4.35 45000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1324.76 ng.hr.mL-1 Mus musculus
AUC 2445.4 ng.hr.mL-1 Mus musculus
AUC 589.27 ng.hr.mL-1 Mus musculus
AUC 1324.76 ng.hr.mL-1 Mus musculus
CL 67.0 mL.min-1.kg-1 Mus musculus
Cmax 800.0 nM Mus musculus
Cmax 8272.0 nM Mus musculus
Cmax 634.6 nM Mus musculus
Cmax 800.0 nM Mus musculus
F 24.0 % Mus musculus
MRT 2.9 hr Mus musculus
MRT 1.8 hr Mus musculus
MRT 4.1 hr Mus musculus
MRT 2.9 hr Mus musculus
T1/2 1.8 hr Mus musculus
T1/2 2.2 hr Mus musculus
T1/2 1.4 hr Mus musculus
T1/2 1.8 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.33 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 3.0 nM 8.52 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
A2780 IC50 = 29.0 nM 7.54 Antiproliferative effect against human A2780 cell line was determined in a whole... 15027863
Cyclin-dependent kinase 1/cyclin B IC50 = 30.0 nM 7.52 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
A2780 IC50 = 30.0 nM 7.52 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313
Cyclin-dependent kinase 4/cyclin D1 IC50 = 100.0 nM 7.0 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cycl... 12190313
Protein kinase C epsilon type IC50 = 5600.0 nM 5.25 Inhibition of Protein kinase C epsilon 12190313
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of Insulin-like growth factor receptor 12190313
Unchecked IC50 = 28000.0 nM 4.55 Inhibition of I kappa-B kinase 12190313
Tyrosine-protein kinase ITK/TSK IC50 = 29000.0 nM 4.54 Inhibition of tyrosine kinase EMT 12190313
Protein kinase C eta type IC50 = 35000.0 nM 4.46 Inhibition of Protein kinase C eta 12190313
Protein kinase C delta type IC50 = 45000.0 nM 4.35 Inhibition of Protein kinase C delta 12190313

Literature References

PubMed DOI Target Context # Activities
12190313 10.1021/jm0201520 Mus musculus 20
15027863 10.1021/jm0305568 Mus musculus 9
15027863 10.1021/jm0305568 P388 2
12190313 10.1021/jm0201520 A2780 2
12190313 10.1021/jm0201520 Homo sapiens 2
12190313 10.1021/jm0201520 Unchecked 2
12190313 10.1021/jm0201520 Tyrosine-protein kinase ITK/TSK 1
15027863 10.1021/jm0305568 Cyclin-dependent kinase 2/cyclin E 1
12190313 10.1021/jm0201520 P388 1
12190313 10.1021/jm0201520 Receptor tyrosine-protein kinase erbB-2 1
12190313 10.1021/jm0201520 Epidermal growth factor receptor 1
12190313 10.1021/jm0201520 Tyrosine-protein kinase ZAP-70 1
12190313 10.1021/jm0201520 Tyrosine-protein kinase Lck 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2/cyclin E 1
12190313 10.1021/jm0201520 Protein kinase C eta type 1
12190313 10.1021/jm0201520 Protein kinase C epsilon type 1
12190313 10.1021/jm0201520 Protein kinase C delta type 1
12190313 10.1021/jm0201520 Protein kinase C beta type 1
12190313 10.1021/jm0201520 Protein kinase C alpha type 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine