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Compound Detail

CHEMBL3357688

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Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357688
Phase Preclinical
Structure Type MOL
InChI Key GQRWEJRYCBEXLY-UHFFFAOYSA-N
7
Targets
14
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
3.96
ALogP
7
HBA
1
HBD
83.4
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26Cl2N6O2S
MW 509.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.91

Activity Summary

Ki 8 meas. best 9.05
EC50 3 meas. best 7.7
IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 Ki 9.05 8.135 0.9 4
Glycylpeptide N-tetradecanoyltransferase
CHEMBL1949483
 Ki 8.85 8.38 1.4 3
Unchecked
CHEMBL612545
 Ki 8.2 8.2 6.3 1
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 7.7 7.7 20.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 7.6 7.6 25.0 1
MRC5
CHEMBL614181
 EC50 6.85 6.85 140.0 1
Leishmania donovani
CHEMBL367
 EC50 6.82 6.82 150.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 0.9 nM 9.05 Inhibition of human NMT1 L495M mutant expressed in Escherichia coli Rosetta-2 ce... 31423787
Glycylpeptide N-tetradecanoyltransferase Ki = 1.4 nM 8.85 Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NM... 31423787
Glycylpeptide N-tetradecanoyltransferase Ki = 6.0 nM 8.22 Inhibition of Leishmania major NMT L421Q mutant expressed in Escherichia coli Ro... 31423787
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 6.2 nM 8.21 Inhibition of human NMT1 N473H/L495M/Q496L mutant expressed in Escherichia coli ... 31423787
Unchecked Ki = 6.3 nM 8.2 Binding affinity to Leishmania donovani NMT assessed as apparent inhibition cons... 37336067
Glycylpeptide N-tetradecanoyltransferase Ki = 8.5 nM 8.07 Inhibition of Leishmania major NMT H398N mutant expressed in Escherichia coli Ro... 31423787
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 13.3 nM 7.88 Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to ... 31423787
Unchecked IC50 = 15.0 nM 7.82 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Trypanosoma brucei EC50 = 20.0 nM 7.7 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 25.0 nM 7.6 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 40.2 nM 7.4 Inhibition of human NMT1 Q496L mutant expressed in Escherichia coli Rosetta-2 ce... 31423787
MRC5 EC50 = 140.0 nM 6.85 Antiproliferative activity against human MRC5 cells assessed as reduction cell v... 25412409
Leishmania donovani EC50 = 150.0 nM 6.82 Antileishmanial activity against Leishmania donovani amastigotes 37336067
Glycylpeptide N-tetradecanoyltransferase IC50 = 690.0 nM 6.16 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -

Literature References

PubMed DOI Target Context # Activities
31423787 10.1021/acs.jmedchem.9b00586 Glycylpeptide N-tetradecanoyltransferase 5
31423787 10.1021/acs.jmedchem.9b00586 Glycylpeptide N-tetradecanoyltransferase 1 4
25412409 10.1021/jm500809c Unchecked 2
25412409 10.1021/jm500809c Glycylpeptide N-tetradecanoyltransferase 1 1
25412409 10.1021/jm500809c Trypanosoma brucei 1
25412409 10.1021/jm500809c MRC5 1
25412409 10.1021/jm500809c Mus musculus 1
31423787 10.1021/acs.jmedchem.9b00586 Unchecked 1
37336067 10.1016/j.ejmech.2023.115550 Unchecked 1
37336067 10.1016/j.ejmech.2023.115550 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine