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Compound Detail

CHEMBL4217414

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CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)N(C)N(C)C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217414
Phase Preclinical
Structure Type MOL
InChI Key BTSJGBRRCQOXFA-ZDUSSCGKSA-N
4
Targets
8
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
1.65
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N6O2
MW 362.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.18

Activity Summary

Ki 5 meas. best 9.7
EC50 3 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.7 9.7 0.2 1
Procathepsin L
CHEMBL3837
 Ki 9.3 9.3 0.5 1
Cruzipain
CHEMBL3563
 Ki 8.8 8.8 1.6 3
Trypanosoma cruzi
CHEMBL368
 EC50 5.08 5.02 8400.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr -
T1/2 0.08333 hr -
T1/2 1.141 hr -
T1/2 0.3663 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1995 nM 9.7 Inhibition of Leishmania mexicana CPB delta CTE mutant using Z-Phe-Arg-7-amido-4... 33038787
Procathepsin L Ki = 0.5012 nM 9.3 Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as subs... 33038787
Cruzipain Ki = 1.585 nM 8.8 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-me... 29054358
Cruzipain Ki = 1.585 nM 8.8 Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethyl... 34095840
Cruzipain Ki = 1.585 nM 8.8 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-me... 33038787
Trypanosoma cruzi EC50 = 8400.0 nM 5.08 Trypanocidal activity against Trypanosoma cruzi Tulahuen LacZ intracellular amas... 34095840
Trypanosoma cruzi EC50 = 8400.0 nM 5.08 Trypanocidal activity against Trypanosoma cruzi Y intracellular amastigote form ... 34095840
Trypanosoma cruzi EC50 = 12589.25 nM 4.9 Antitrypanosomal activity against amastigote form of Trypanosoma cruzi Y infecte... 29054358

Literature References

PubMed DOI Target Context # Activities
34095840 10.1039/d0md00097c Unchecked 5
29054358 10.1016/j.bmcl.2017.10.002 Cruzipain 4
34095840 10.1039/d0md00097c ADMET 3
33038787 10.1016/j.bmc.2020.115743 Unchecked 3
33038787 10.1016/j.bmc.2020.115743 Procathepsin L 3
33038787 10.1016/j.bmc.2020.115743 Cruzipain 3
34095840 10.1039/d0md00097c Trypanosoma cruzi 2
29054358 10.1016/j.bmcl.2017.10.002 Trypanosoma cruzi 1
29054358 10.1016/j.bmcl.2017.10.002 U2OS 1
34095840 10.1039/d0md00097c Cruzipain 1
34095840 10.1039/d0md00097c LLC-MK2 1
34095840 10.1039/d0md00097c U2OS 1

Data from ChEMBL 36 via Core Engine