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Compound Detail

CHEMBL4104507

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N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104507
Phase Preclinical
Structure Type MOL
InChI Key SEZVRPQWHPBGHU-KRWDZBQOSA-N
6
Targets
8
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

536.9
MW (Da)
3.47
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClF4N6O3
MW 536.87
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.55

Activity Summary

IC50 6 meas. best 8.05
Ki 2 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhodesain
CHEMBL4188
 Ki 8.13 8.13 7.4 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.05 7.1967 9.0 3
Procathepsin L
CHEMBL3837
 Ki 6.58 6.58 266.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.52 5.52 3000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.05 5.05 9000.0 1
L6
CHEMBL614793
 IC50 4.73 4.73 18800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 10.0 mL.min-1.g-1 Mus musculus
Fu - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhodesain Ki = 7.4 nM 8.13 Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... 29590751
Trypanosoma brucei rhodesiense IC50 = 9.0 nM 8.05 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... 29590751
Trypanosoma brucei rhodesiense IC50 = 64.0 nM 7.19 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... 29590751
Procathepsin L Ki = 266.0 nM 6.58 Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 min... 29590751
Trypanosoma brucei rhodesiense IC50 = 450.0 nM 6.35 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... 29590751
Cytochrome P450 2D6 IC50 = 3000.0 nM 5.52 Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluore... 29590751
Cytochrome P450 2C9 IC50 = 9000.0 nM 5.05 Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluores... 29590751
L6 IC50 = 18800.0 nM 4.73 Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay 29590751

Literature References

PubMed DOI Target Context # Activities
29590751 10.1021/acs.jmedchem.7b01870 Trypanosoma brucei rhodesiense 6
29590751 10.1021/acs.jmedchem.7b01870 No relevant target 3
29590751 10.1021/acs.jmedchem.7b01870 Unchecked 2
29590751 10.1021/acs.jmedchem.7b01870 Liver 2
29590751 10.1021/acs.jmedchem.7b01870 ADMET 2
29590751 10.1021/acs.jmedchem.7b01870 Procathepsin L 1
29590751 10.1021/acs.jmedchem.7b01870 Rhodesain 1
29590751 10.1021/acs.jmedchem.7b01870 L6 1
29590751 10.1021/acs.jmedchem.7b01870 Cytochrome P450 3A4 1
29590751 10.1021/acs.jmedchem.7b01870 Cytochrome P450 2D6 1
29590751 10.1021/acs.jmedchem.7b01870 Cytochrome P450 2C9 1
29590751 10.1021/acs.jmedchem.7b01870 Plasma 1

Data from ChEMBL 36 via Core Engine