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Compound Detail

CHEMBL318087

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CC(=O)c1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318087
Phase Preclinical
Structure Type MOL
InChI Key PROVRGJNMATWLT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
4.49
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13F4N3O2
MW 391.32
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.91

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.77 6.415 170.0 2
Homo sapiens
CHEMBL372
 IC50 5.8 5.8 1575.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1110.0 ng.hr.mL-1 Rattus norvegicus
Cmax 306.65 nM Rattus norvegicus
F 5.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 170.0 nM 6.77 Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b... 10956206
Human immunodeficiency virus 1 IC50 = 869.0 nM 6.06 Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo... 10956206
Homo sapiens IC50 = 1575.0 nM 5.8 Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ... 10956206

Literature References

PubMed DOI Target Context # Activities
10956206 10.1021/jm990615a Human immunodeficiency virus 1 2
10956206 10.1021/jm990615a Rattus norvegicus 2
10956206 10.1021/jm990615a Homo sapiens 1
10956206 10.1021/jm990615a ADMET 1

Data from ChEMBL 36 via Core Engine