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Compound Detail

CHEMBL5410889

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Cc1noc(C)c1-c1cc(Cl)c(Nc2cccc(CN3CCCOCC3)c2C(=O)O)c(C2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410889
Phase Preclinical
Structure Type MOL
InChI Key INIIJQVYGFIRNI-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
13
PK Parameters
12
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
6.15
ALogP
6
HBA
2
HBD
87.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN3O4
MW 496.01
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.20

Activity Summary

IC50 9 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 6.92 6.0667 120.0 3
NB-4
CHEMBL614188
 IC50 5.82 5.82 1500.0 1
MOLM-13
CHEMBL3706572
 IC50 5.77 5.77 1700.0 1
MV4-11
CHEMBL613835
 IC50 5.47 5.47 3400.0 1
KG-1
CHEMBL612264
 IC50 5.39 5.39 4100.0 1
THP-1
CHEMBL614245
 IC50 5.22 5.22 6000.0 1
HEL
CHEMBL613888
 IC50 4.99 4.99 10300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 46200.0 ng.hr.mL-1 Mus musculus
AUC 80500.0 ng.hr.mL-1 Mus musculus
AUC 55600.0 ng.hr.mL-1 Mus musculus
AUC 103000.0 ng.hr.mL-1 Mus musculus
CL 15.1 mL.min-1.g-1 Homo sapiens
CL 13.3 mL.min-1.g-1 Mus musculus
Cmax 7459.53 nM Mus musculus
Cmax 14515.84 nM Mus musculus
F 18.5 % Mus musculus
T1/2 1.528 hr Homo sapiens
T1/2 3.08 hr Mus musculus
Tmax 2.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 120.0 nM 6.92 Inhibition of FTO (unknown origin) using (5'-AUUGUCA(M6A)CAGCAGC-3') as substrat... 37418628
NB-4 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human NB4 cells incubated for 72 hrs by CCK8 ... 37418628
MOLM-13 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by C... 37418628
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 2300.0 nM 5.64 Inhibition of FTO (unknown origin) 37418628
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 2300.0 nM 5.64 Inhibition of FTO (unknown origin) by PAGE based assay 37418628
MV4-11 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by CC... 37418628
KG-1 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human KG-1 cells incubated for 72 hrs by CCK8... 37418628
THP-1 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human THP-1 cells incubated for 72 hrs by CCK... 37418628
HEL IC50 = 10300.0 nM 4.99 Antiproliferative activity against HEL cells incubated for 72 hrs by CCK8 assay 37418628

Literature References

PubMed DOI Target Context # Activities
37418628 10.1021/acs.jmedchem.3c00543 ADMET 15
37418628 10.1021/acs.jmedchem.3c00543 Alpha-ketoglutarate-dependent dioxygenase FTO 11
37418628 10.1021/acs.jmedchem.3c00543 MV4-11 3
37418628 10.1021/acs.jmedchem.3c00543 MOLM-13 2
37418628 10.1021/acs.jmedchem.3c00543 NB-4 2
37418628 10.1021/acs.jmedchem.3c00543 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 1
37418628 10.1021/acs.jmedchem.3c00543 RNA demethylase ALKBH5 1
37418628 10.1021/acs.jmedchem.3c00543 HEL 1
37418628 10.1021/acs.jmedchem.3c00543 KG-1 1
37418628 10.1021/acs.jmedchem.3c00543 THP-1 1
37418628 10.1021/acs.jmedchem.3c00543 No relevant target 1
37418628 10.1021/acs.jmedchem.3c00543 Unchecked 1

Data from ChEMBL 36 via Core Engine