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Compound Detail

CHEMBL3715431

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CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715431
Phase Preclinical
Structure Type MOL
InChI Key PUELPOFWJXDUSU-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
5.51
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F4N6O2S
MW 508.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.00

Activity Summary

IC50 10 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.03 8.03 9.3 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.91 6.91 124.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.53 6.53 294.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.84 300.0 5
NCI-H460
CHEMBL396
 IC50 5.82 5.82 1500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 9.3 nM 8.03 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
CDK3/Cyclin E IC50 = 124.0 nM 6.91 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 294.0 nM 6.53 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antiproliferative activity against human KG1a cells assessed as inhibition of ce... -
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NCI-H460 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -
MDA-MB-231 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... -
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine