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Compound Detail

CHEMBL3719311

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CC(C)(Nc1ccc(F)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3719311
Phase Preclinical
Structure Type MOL
InChI Key SFFYJMOAIFNGCJ-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
4.26
ALogP
6
HBA
4
HBD
125.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F4N6O2S
MW 480.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.92

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.92 7.92 12.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.43 7.43 37.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.28 7.28 53.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.58 6.58 263.0 1
NCI-H460
CHEMBL396
 IC50 5.8 5.8 1600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.68 5.51 2100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK3/Cyclin E IC50 = 12.0 nM 7.92 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 37.0 nM 7.43 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 53.0 nM 7.28 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
Aurora kinase A IC50 = 263.0 nM 6.58 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NCI-H460 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 2300.0 nM 5.64 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 4300.0 nM 5.37 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine