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Compound Detail

CHEMBL4532268

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Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532268
Phase Preclinical
Structure Type MOL
InChI Key IMQPHOQRHBIWQQ-LJQANCHMSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
3.88
ALogP
6
HBA
0
HBD
61.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33Cl2N5O2S
MW 514.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.57

Activity Summary

Ki 7 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase
CHEMBL1949483
 Ki 8.89 8.3433 1.3 3
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 Ki 7.75 7.1025 18.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycylpeptide N-tetradecanoyltransferase Ki = 1.3 nM 8.89 Inhibition of Leishmania major NMT H398N mutant expressed in Escherichia coli Ro... 31423787
Glycylpeptide N-tetradecanoyltransferase Ki = 2.0 nM 8.7 Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NM... 31423787
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 18.0 nM 7.75 Inhibition of human NMT1 L495M mutant expressed in Escherichia coli Rosetta-2 ce... 31423787
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 18.4 nM 7.74 Inhibition of human NMT1 N473H/L495M/Q496L mutant expressed in Escherichia coli ... 31423787
Glycylpeptide N-tetradecanoyltransferase Ki = 36.6 nM 7.44 Inhibition of Leishmania major NMT L421Q mutant expressed in Escherichia coli Ro... 31423787
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 280.0 nM 6.55 Inhibition of human NMT1 Q496L mutant expressed in Escherichia coli Rosetta-2 ce... 31423787
Glycylpeptide N-tetradecanoyltransferase 1 Ki = 430.0 nM 6.37 Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to ... 31423787

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
31423787 10.1021/acs.jmedchem.9b00586 Unchecked 1

Data from ChEMBL 36 via Core Engine