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Compound Detail

CHEMBL5417858

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Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417858
Phase Preclinical
Structure Type MOL
InChI Key MOHPPFRGEVZIHW-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.25
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N4O2
MW 396.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

IC50 16 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.81 6.81 155.0 1
MV4-11
CHEMBL613835
 IC50 6.77 6.77 170.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.72 6.72 189.0 1
NB-4
CHEMBL614188
 IC50 6.68 6.68 210.0 1
HL-60
CHEMBL383
 IC50 6.66 6.66 218.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.64 6.64 227.0 1
Kasumi 1
CHEMBL613988
 IC50 6.59 6.59 257.0 1
K562
CHEMBL385
 IC50 6.43 6.43 370.0 1
HCT-116
CHEMBL394
 IC50 6.37 6.37 430.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.36 6.36 440.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.35 6.35 446.0 1
U-937
CHEMBL612794
 IC50 6.08 6.08 822.0 1
A549
CHEMBL392
 IC50 5.89 5.89 1280.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.82 5.82 1500.0 1
OCI-AML-3
CHEMBL4296479
 IC50 5.38 5.38 4140.0 1
KARPAS-299
CHEMBL2366156
 IC50 5.03 5.03 9270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 155.0 nM 6.81 Antiproliferative activity against human IMS-M2 cells incubated for 48 hrs 36549114
MV4-11 IC50 = 170.0 nM 6.77 Antiproliferative activity against human MV4-11 cells incubated for 48 hrs 36549114
Histone deacetylase 1 IC50 = 189.0 nM 6.72 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
NB-4 IC50 = 210.0 nM 6.68 Antiproliferative activity against human NB4 cells incubated for 48 hrs 36549114
HL-60 IC50 = 218.0 nM 6.66 Antiproliferative activity against human HL-60 cells incubated for 48 hrs 36549114
Histone deacetylase 2 IC50 = 227.0 nM 6.64 Inhibition of human recombinant HDAC2 using fluorogenic p53 (379-382 residues) (... 36549114
Kasumi 1 IC50 = 257.0 nM 6.59 Antiproliferative activity against human Kasumi 1 cells incubated for 48 hrs 36549114
K562 IC50 = 370.0 nM 6.43 Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... 36549114
HCT-116 IC50 = 430.0 nM 6.37 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36549114
Histone deacetylase 3 IC50 = 440.0 nM 6.36 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
Polyamine deacetylase HDAC10 IC50 = 446.0 nM 6.35 Inhibition of human recombinant HDAC10 using fluorogenic p53 (379-382 residues) ... 36549114
U-937 IC50 = 822.0 nM 6.08 Antiproliferative activity against human U-937 cells incubated for 48 hrs 36549114
A549 IC50 = 1280.0 nM 5.89 Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... 36549114
OCI-AML2 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human OCI-AML2 cells incubated for 48 hrs 36549114
OCI-AML-3 IC50 = 4140.0 nM 5.38 Antiproliferative activity against human OCI-AML-3 cells incubated for 48 hrs 36549114
KARPAS-299 IC50 = 9270.0 nM 5.03 Antiproliferative activity against human KARPAS-299 cells incubated for 48 hrs 36549114

Literature References

PubMed DOI Target Context # Activities
36549114 10.1016/j.ejmech.2022.115022 Unchecked 19
36549114 10.1016/j.ejmech.2022.115022 U-937 10
36549114 10.1016/j.ejmech.2022.115022 HCT-116 1
36549114 10.1016/j.ejmech.2022.115022 NB-4 1
36549114 10.1016/j.ejmech.2022.115022 HL-60 1
36549114 10.1016/j.ejmech.2022.115022 Kasumi 1 1
36549114 10.1016/j.ejmech.2022.115022 MV4-11 1
36549114 10.1016/j.ejmech.2022.115022 OCI-AML2 1
36549114 10.1016/j.ejmech.2022.115022 OCI-AML-3 1
36549114 10.1016/j.ejmech.2022.115022 K562 1
36549114 10.1016/j.ejmech.2022.115022 A549 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 1 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 11 1
36549114 10.1016/j.ejmech.2022.115022 Polyamine deacetylase HDAC10 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 9 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 7 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 5 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 2 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 8 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine