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Compound Detail

CHEMBL3765455

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CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765455
Phase Preclinical
Structure Type MOL
InChI Key WUJRZUJJQZMYBN-UHFFFAOYSA-N
3
Targets
14
Activities
3
Assay Types
4
PK Parameters
16
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.48
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.43
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 C19H19F3N2O3
MW 380.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 7.85
IC50 5 meas. best 7.09
EC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.85 7.0143 14.1 7
Plasmodium falciparum
CHEMBL364
 IC50 7.09 6.952 81.7 5
Aminopeptidase N
CHEMBL1907
 Ki 6.93 6.93 118.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.47 6.47 340.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 17.0 hr Homo sapiens
T1/2 25.0 hr Mus musculus
T1/2 3.683 hr Homo sapiens
T1/2 1.15 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 14.1 nM 7.85 Inhibition of Plasmodium vivax C-terminal His6-tagged M1 aminopeptidase (195 to ... 30537832
Unchecked Ki = 60.0 nM 7.22 Inhibition of recombinant Plasmodium falciparum M17 aminopeptidase using H-Leu-N... 26807544
Unchecked Ki = 74.8 nM 7.13 Inhibition of Plasmodium vivax C-terminal His6-tagged M17 aminopeptidase (203 to... 30537832
Unchecked Ki = 78.0 nM 7.11 Inhibition of recombinant Plasmodium falciparum M1 aminopeptidase using H-Leu-NH... 26807544
Plasmodium falciparum IC50 = 81.7 nM 7.09 Antimalarial activity against Plasmodium falciparum Dd2 after 72 hrs by DAPI sta... 30537832
Plasmodium falciparum IC50 = 83.1 nM 7.08 Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by DAPI sta... 30537832
Plasmodium falciparum IC50 = 107.0 nM 6.97 Antiparasitic activity against chloroquine/quinine/pyrimethamine/sulfadoxine/NIT... 26807544
Aminopeptidase N Ki = 118.0 nM 6.93 Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) ce... 31251594
Plasmodium falciparum IC50 = 126.0 nM 6.9 Antiparasitic activity against Plasmodium falciparum 3D7 assessed as growth inhi... 26807544
Unchecked Ki = 147.0 nM 6.83 Inhibition of Plasmodium falciparum C-terminal His6-tagged M17 aminopeptidase (8... 30537832
Plasmodium falciparum IC50 = 189.0 nM 6.72 Antiparasitic activity against Plasmodium falciparum Dd2 assessed as growth inhi... 26807544
Unchecked Ki = 331.0 nM 6.48 Inhibition of Plasmodium falciparum C-terminal His6-tagged M1 aminopeptidase (19... 30537832
Unchecked Ki = 331.0 nM 6.48 Inhibition of Plasmodium falciparum M1 aminopeptidase 31251594
Plasmodium falciparum EC50 = 340.0 nM 6.47 Antiplasmodial activity against drug-sensitive Plasmodium falciparum 3D7 infecte... 36634455

Literature References

PubMed DOI Target Context # Activities
30537832 10.1021/acs.jmedchem.8b01310 Unchecked 6
26807544 10.1016/j.ejmech.2016.01.015 No relevant target 3
26807544 10.1016/j.ejmech.2016.01.015 Plasmodium falciparum 3
30537832 10.1021/acs.jmedchem.8b01310 HEK293 3
31251594 10.1021/acs.jmedchem.9b00757 Aminopeptidase N 3
26807544 10.1016/j.ejmech.2016.01.015 Liver microsome 2
26807544 10.1016/j.ejmech.2016.01.015 ADMET 2
26807544 10.1016/j.ejmech.2016.01.015 Plasma 2
26807544 10.1016/j.ejmech.2016.01.015 Unchecked 2
30537832 10.1021/acs.jmedchem.8b01310 Plasmodium falciparum 2
26807544 10.1016/j.ejmech.2016.01.015 HEK293 1
31251594 10.1021/acs.jmedchem.9b00757 Matrilysin 1
31251594 10.1021/acs.jmedchem.9b00757 Collagenase 3 1
31251594 10.1021/acs.jmedchem.9b00757 Neutrophil collagenase 1
31251594 10.1021/acs.jmedchem.9b00757 Unchecked 1
36634455 10.1016/j.ejmech.2022.115051 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine