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Compound Detail

CHEMBL5594198

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N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594198
Phase Preclinical
Structure Type MOL
InChI Key NPRBZWLUWCOAHM-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
2.60
ALogP
5
HBA
4
HBD
124.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN6O2S
MW 438.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.57

Activity Summary

IC50 4 meas. best 7.54
Kd 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein arginine N-methyltransferase 5
CHEMBL1795116
 Kd 9.0 7.6967 1.0 3
PRMT5/MEP50 complex
CHEMBL3137261
 IC50 7.54 7.27 29.0 2
Protein arginine N-methyltransferase 5
CHEMBL1795116
 IC50 6.18 5.77 660.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 53.0 mL.min-1.kg-1 Rattus norvegicus
F 2.0 % Rattus norvegicus
Fu 0.19 - Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein arginine N-methyltransferase 5 Kd = 1.0 nM 9.0 Binding affinity to apo PRMT5 (1 to 637 residues)(unknown origin) expressed in b... 39080842
Protein arginine N-methyltransferase 5 Kd = 6.3 nM 8.2 Binding affinity to apo PRMT5 (1 to 637 residues)(unknown origin) expressed in b... 39080842
PRMT5/MEP50 complex IC50 = 29.0 nM 7.54 Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origi... 39080842
PRMT5/MEP50 complex IC50 = 99.0 nM 7.0 Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origi... 39080842
Protein arginine N-methyltransferase 5 IC50 = 660.0 nM 6.18 Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in ... 39080842
Protein arginine N-methyltransferase 5 Kd = 1300.0 nM 5.89 Binding affinity to apo PRMT5 (1 to 637 residues)(unknown origin) expressed in b... 39080842
Protein arginine N-methyltransferase 5 IC50 = 4400.0 nM 5.36 Inhibition of PRMT5 in human HCT-116 cells expressing wild-type MTAP assessed as... 39080842

Literature References

PubMed DOI Target Context # Activities
39080842 10.1021/acs.jmedchem.4c00097 ADMET 8
39080842 10.1021/acs.jmedchem.4c00097 Protein arginine N-methyltransferase 5 5
39080842 10.1021/acs.jmedchem.4c00097 Unchecked 3
39080842 10.1021/acs.jmedchem.4c00097 PRMT5/MEP50 complex 2
39080842 10.1021/acs.jmedchem.4c00097 No relevant target 2

Data from ChEMBL 36 via Core Engine