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Compound Detail

CHEMBL3718067

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CC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718067
Phase Preclinical
Structure Type MOL
InChI Key YBLPMNNVXVEMKC-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.85
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.39
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 C20H17FN6O2S
MW 424.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.17

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.43 8.43 3.7 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.19 7.19 64.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.98 6.98 105.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.79 6.79 164.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 5.6333 800.0 3
NCI-H460
CHEMBL396
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 3.7 nM 8.43 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 64.0 nM 7.19 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 105.0 nM 6.98 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Aurora kinase A IC50 = 164.0 nM 6.79 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NCI-H460 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine