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Compound Detail

CHEMBL457388

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O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457388
Phase Preclinical
Structure Type MOL
InChI Key CXBHMSHVCKEEGW-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

349.3
MW (Da)
1.42
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17F2N5O2
MW 349.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.60

Activity Summary

IC50 9 meas. best 6.85
EC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.85 6.85 140.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.85 6.85 140.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.85 6.725 140.0 2
HCT-116
CHEMBL394
 IC50 6.52 6.515 300.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.23 6.0833 594.0 3
Unchecked
CHEMBL612545
 EC50 4.65 4.65 22463.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3422.0 ng.hr/g Mus musculus
CL 43.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 140.0 nM 6.85 Inhibition of CDK2/Cyclin A by radiometric assay 18656911
Cyclin-dependent kinase 2/cyclin A IC50 = 140.0 nM 6.85 Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay 26115571
CDK2/Cyclin A2 IC50 = 140.0 nM 6.85 Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge... 30091915
CDK2/Cyclin A2 IC50 = 250.0 nM 6.6 Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
HCT-116 IC50 = 300.0 nM 6.52 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 26115571
HCT-116 IC50 = 310.0 nM 6.51 Antiproliferative activity against human HCT116 cells assessed as cell viability... 18656911
Cyclin-dependent kinase 1/cyclin B1 IC50 = 594.0 nM 6.23 Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
Cyclin-dependent kinase 1/cyclin B1 IC50 = 980.0 nM 6.01 Inhibition of CDK1/Cyclin B by radiometric assay 18656911
Cyclin-dependent kinase 1/cyclin B1 IC50 = 980.0 nM 6.01 Inhibition of CDK1/cyclin B (unknown origin) by radiometric filter binding assay 26115571
Unchecked EC50 = 22463.0 nM 4.65 Protection against cisplatin-induced cell death in neonatal mouse HEI-OC1 cells ... 30091915

Literature References

PubMed DOI Target Context # Activities
18656911 10.1021/jm800382h HCT-116 2
18656911 10.1021/jm800382h Mus musculus 2
18656911 10.1021/jm800382h Cyclin-dependent kinase 2 1
18656911 10.1021/jm800382h Cyclin-dependent kinase 1/cyclin B1 1
18656911 10.1021/jm800382h Plasma 1
26115571 10.1016/j.bmcl.2015.05.100 Cyclin-dependent kinase 2/cyclin A 1
26115571 10.1016/j.bmcl.2015.05.100 Cyclin-dependent kinase 1/cyclin B1 1
26115571 10.1016/j.bmcl.2015.05.100 HCT-116 1
30091915 10.1021/acs.jmedchem.8b00669 Unchecked 1
30091915 10.1021/acs.jmedchem.8b00669 CDK2/Cyclin A2 1
33611192 10.1016/j.ejmech.2021.113281 Cyclin-dependent kinase 1/cyclin B1 1
33611192 10.1016/j.ejmech.2021.113281 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine