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Compound Detail

CHEMBL3719241

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

Basic Information

ChEMBL ID CHEMBL3719241
Phase Preclinical
Structure Type MOL
InChI Key FNAWEKRTBLXUJI-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
5.38
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClF3N5O2S
MW 469.88
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.64

Activity Summary

IC50 10 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.06 8.06 8.7 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.66 7.66 22.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.64 7.64 23.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.175 100.0 4
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.98 6.98 105.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.47 6.47 340.0 1
NCI-H460
CHEMBL396
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 8.7 nM 8.06 Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... -
CDK3/Cyclin E IC50 = 22.0 nM 7.66 Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 23.0 nM 7.64 Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antiproliferative activity against human KG1a cells assessed as inhibition of ce... -
Cyclin-dependent kinase 1/cyclin B1 IC50 = 105.0 nM 6.98 Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... -
Aurora kinase A IC50 = 340.0 nM 6.47 Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... -
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -
NCI-H460 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... -
NON-PROTEIN TARGET IC50 = 4600.0 nM 5.34 Antiproliferative activity against human MIAPaCa2 cells assessed as inhibition o... -

Data from ChEMBL 36 via Core Engine