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Compound Detail

CHEMBL3357685

ZELENIRSTAT
🧪 Phase II
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🧪 Phase II
Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357685
Name ZELENIRSTAT
Phase Phase II
Structure Type MOL
InChI Key WKTSLVQYGBHNRV-UHFFFAOYSA-N

Known Names

CCI-002 DDD 86481 DDD-86481 DDD86481 Pclx 001 Pclx-001 Zelenirstat
7
Targets
9
Activities
2
Assay Types
2
PK Parameters
10
Publications
7
Known Names
2
Indications

Molecular Properties

537.5
MW (Da)
4.51
ALogP
7
HBA
2
HBD
92.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -stat

Extended Properties

Molecular Formula C24H30Cl2N6O2S
MW 537.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.49

Indications

Neoplasms Lymphoma, Non-Hodgkin

Activity Summary

IC50 6 meas. best 9.0
EC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 9.4 9.4 0.4 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 8.7 8.31 2.0 2
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 8.52 8.46 3.0 2
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988591
 IC50 7.92 7.92 12.0 1
MRC5
CHEMBL614181
 EC50 7.05 7.05 90.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.74 5.74 1830.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 56666.67 ng.hr.mL-1 Mus musculus
F 93.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 0.4 nM 9.4 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Unchecked IC50 = 2.0 nM 8.7 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 3.0 nM 8.52 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 4.0 nM 8.4 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 12.0 nM 7.92 Inhibition of recombinant Aspergillus fumigatus NMT (Gln86 to Leu492 residues) e... 28505447
Unchecked IC50 = 12.0 nM 7.92 Inhibition of Aspergillus fumigatus KU80UpyrG- NMT using [3H]-MCoA and CAP5.5 as... 29294275
MRC5 EC50 = 90.0 nM 7.05 Antiproliferative activity against human MRC5 cells assessed as reduction cell v... 25412409
Trypanosoma cruzi EC50 = 1830.0 nM 5.74 Antiprotozoal activity against Trypanosoma cruzi amastigotes measured after 24 h... 37336067

Literature References

PubMed DOI Target Context # Activities
25412409 10.1021/jm500809c Mus musculus 3
25412409 10.1021/jm500809c Unchecked 2
25412409 10.1021/jm500809c Trypanosoma brucei rhodesiense 2
37336067 10.1016/j.ejmech.2023.115550 Trypanosoma cruzi 2
25412409 10.1021/jm500809c Glycylpeptide N-tetradecanoyltransferase 1 1
25412409 10.1021/jm500809c Trypanosoma brucei 1
25412409 10.1021/jm500809c MRC5 1
28505447 10.1021/acs.jmedchem.6b01817 Glycylpeptide N-tetradecanoyltransferase 1
29294275 10.1021/acs.jmedchem.7b01413 Aspergillus fumigatus 1
29294275 10.1021/acs.jmedchem.7b01413 Unchecked 1

Data from ChEMBL 36 via Core Engine