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Compound Detail

CHEMBL3718389

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CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718389
Phase Preclinical
Structure Type MOL
InChI Key LEHFYLKYODNMCD-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
4.52
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.31
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 C21H18F4N6O2S
MW 494.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.96

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 1/cyclin B1
CHEMBL1907602
 IC50 7.41 7.41 39.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.4 7.4 40.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.0325 200.0 4
NCI-H460
CHEMBL396
 IC50 6.4 6.4 400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.72 5.72 1900.0 1

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 1/cyclin B1 IC50 = 39.0 nM 7.41 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 40.0 nM 7.4 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NCI-H460 IC50 = 400.0 nM 6.4 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
MDA-MB-231 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine