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Compound Detail

CHEMBL4861512

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Cc1ccc(-c2nn(C)c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861512
Phase Preclinical
Structure Type MOL
InChI Key NKLWMFLCTSEIFM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
4.55
ALogP
5
HBA
1
HBD
77.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17F2N3O3
MW 421.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-2
CHEMBL5880
 IC50 7.47 7.47 34.0 1
Unchecked
CHEMBL612545
 IC50 6.85 6.85 140.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11377.8 ng.hr.mL-1 Rattus norvegicus
AUC 31605.0 ng.hr.mL-1 Rattus norvegicus
CL 1.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 4400.0 nM Rattus norvegicus
Cmax 4100.0 nM Rattus norvegicus
F 28.0 % Rattus norvegicus
T1/2 7.0 hr Rattus norvegicus
T1/2 15.2 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 4.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-2 IC50 = 34.0 nM 7.47 Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated ... 34843241
Unchecked IC50 = 140.0 nM 6.85 Inhibition of SOCE in human Jurkat E6.1 cells preincubated for 10 to 30 mins in ... 34843241

Literature References

PubMed DOI Target Context # Activities
34843241 10.1021/acs.jmedchem.1c01403 ADMET 11
34843241 10.1021/acs.jmedchem.1c01403 Interleukin-2 1
34843241 10.1021/acs.jmedchem.1c01403 Unchecked 1

Data from ChEMBL 36 via Core Engine