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Compound Detail

CHEMBL3104375

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FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104375
Phase Preclinical
Structure Type MOL
InChI Key XCJMUIWIEQFAQX-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
6.32
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.42
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 C23H20F6N4
MW 466.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

IC50 13 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 8.0 7.832 10.0 5
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1300.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.22 5.07 6000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.09 5.09 8100.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.01 5.01 9800.0 1
L6
CHEMBL614793
 IC50 4.22 4.22 59520.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 8.1 mL.min-1.kg-1 Mus musculus
CL 25.0 mL.min-1.g-1 Mus musculus
CL 39.0 mL.min-1.g-1 Homo sapiens
CL 15.0 mL.min-1.g-1 Rattus norvegicus
CL 24.0 mL.min-1.g-1 Canis lupus familiaris
F 95.0 % Mus musculus
T1/2 12.5 hr Mus musculus
T1/2 8.6 hr Mus musculus
T1/2 0.75 hr Homo sapiens
T1/2 1.167 hr Mus musculus
T1/2 1.917 hr Rattus norvegicus
T1/2 1.217 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 10.0 nM 8.0 AntiTrypanosoma cruzi activity IC50 (uM) -
Trypanosoma cruzi IC50 = 14.0 nM 7.85 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 17.0 nM 7.77 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... 24304150
Trypanosoma cruzi IC50 = 17.0 nM 7.77 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 17.0 nM 7.77 DNDI: Chagas in Vitro -
Unchecked IC50 = 1300.0 nM 5.89 Catalytic inhibition of Acanthamoeba castellanii CYP51 expressed in Escherichia ... 38683753
Cytochrome P450 3A4 IC50 = 6000.0 nM 5.22 DNDI: CYP Inhibition -
Cytochrome P450 2C9 IC50 = 8100.0 nM 5.09 DNDI: CYP Inhibition -
Cytochrome P450 2C19 IC50 = 9800.0 nM 5.01 DNDI: CYP Inhibition -
Cytochrome P450 3A4 IC50 = 12100.0 nM 4.92 DNDI: CYP Inhibition -
L6 IC50 = 60000.0 nM 4.22 Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay 24304150
L6 IC50 = 60070.0 nM 4.22 DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal musclE -
L6 IC50 = 59520.0 nM 4.22 DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal musclE -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3137440 ADMET 25
- 10.6019/CHEMBL3137440 No relevant target 14
- 10.6019/CHEMBL3137440 Trypanosoma cruzi 14
24304150 10.1021/jm401610c Mus musculus 8
- 10.6019/CHEMBL3137440 Cytochrome P450 3A4 8
24304150 10.1021/jm401610c Trypanosoma cruzi 5
24304150 10.1021/jm401610c No relevant target 3
- 10.6019/CHEMBL3137440 L6 3
24304150 10.1021/jm401610c Plasma 2
38683753 10.1021/acs.jmedchem.4c00303 Unchecked 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3137440 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3137440 Leishmania donovani 1
- 10.6019/CHEMBL3137440 Cytochrome P450 2C19 1
- 10.6019/CHEMBL3137440 Cytochrome P450 1A2 1
- 10.6019/CHEMBL3137440 Cytochrome P450 2D6 1
- 10.6019/CHEMBL3137440 Cytochrome P450 2C9 1
24304150 10.1021/jm401610c L6 1

Data from ChEMBL 36 via Core Engine