Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL103894

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccncc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103894
Phase Preclinical
Structure Type MOL
InChI Key HMSYPBPTGFSOMB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
3.69
ALogP
5
HBA
1
HBD
69.0
PSA (Ų)
0.70
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 C17H12F4N4O2
MW 380.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

IC50 3 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.73 6.515 185.0 2
Homo sapiens
CHEMBL372
 IC50 6.58 6.58 261.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3050.0 ng.hr.mL-1 Rattus norvegicus
Cmax 3891.66 nM Rattus norvegicus
F 68.0 % Rattus norvegicus
T1/2 1.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 185.0 nM 6.73 Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b... 10956206
Homo sapiens IC50 = 261.0 nM 6.58 Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ... 10956206
Human immunodeficiency virus 1 IC50 = 501.0 nM 6.3 Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo... 10956206

Literature References

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

Data from ChEMBL 36 via Core Engine