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Compound Detail

CHEMBL3715310

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

Basic Information

ChEMBL ID CHEMBL3715310
Phase Preclinical
Structure Type MOL
InChI Key LTDFDPHSEHTUCI-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.24
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN6O2S
MW 438.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.26

Activity Summary

IC50 9 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.34 8.34 4.6 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.96 6.96 110.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.9 6.9 125.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.51 6.51 307.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.6075 500.0 4
NCI-H460
CHEMBL396
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 4.6 nM 8.34 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 110.0 nM 6.96 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
CDK3/Cyclin E IC50 = 125.0 nM 6.9 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Aurora kinase A IC50 = 307.0 nM 6.51 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NCI-H460 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 3400.0 nM 5.47 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 4600.0 nM 5.34 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -
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