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Compound Detail

CHEMBL4794290

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O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794290
Phase Preclinical
Structure Type MOL
InChI Key QQRFMJJLLFBVLU-NQUVTRGKSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

622.7
MW (Da)
4.53
ALogP
11
HBA
4
HBD
161.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H22N8O4S2
MW 622.69
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.57

Activity Summary

IC50 7 meas. best 7.2
EC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.2 7.2 62.8 1
Histone deacetylase 1
CHEMBL325
 IC50 7.18 7.18 66.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.7 6.7 197.9 1
Apoptosis regulator BAX
CHEMBL5318
 EC50 6.41 6.41 392.9 1
HeLa
CHEMBL399
 IC50 6.07 5.595 860.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.96 5.96 1086.8 1
L02
CHEMBL4296457
 IC50 4.19 4.19 65200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 62.8 nM 7.2 Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC or Bo... 33021789
Histone deacetylase 1 IC50 = 66.0 nM 7.18 Inhibition of HDAC1 (unknown origin) in using Boc-Lys(acetyl)-AMC or Boc-Lys (tr... 33021789
Histone deacetylase 2 IC50 = 197.9 nM 6.7 Inhibition of HDAC2 (unknown origin) in using Boc-Lys(acetyl)-AMC or Boc-Lys (tr... 33021789
Apoptosis regulator BAX EC50 = 392.9 nM 6.41 Binding affinity to recombinant human full length His-tagged BAX expressed in Es... 33021789
HeLa IC50 = 860.0 nM 6.07 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33021789
Histone deacetylase 8 IC50 = 1086.8 nM 5.96 Inhibition of HDAC8 (unknown origin) in using Boc-Lys(acetyl)-AMC or Boc-Lys (tr... 33021789
HeLa IC50 = 7550.0 nM 5.12 Antiproliferative activity against siRNA-induced BAX knock down human HeLa cells... 33021789
L02 IC50 = 65200.0 nM 4.19 Cytotoxicity against human L02 cells assessed as reduction in cell viability aft... 33021789

Literature References

PubMed DOI Target Context # Activities
33021789 10.1021/acs.jmedchem.0c01454 HeLa 14
33021789 10.1021/acs.jmedchem.0c01454 Apoptosis regulator BAX 2
33021789 10.1021/acs.jmedchem.0c01454 L02 1
33021789 10.1021/acs.jmedchem.0c01454 Class 1 histone deacetylase 1
33021789 10.1021/acs.jmedchem.0c01454 Unchecked 1
33021789 10.1021/acs.jmedchem.0c01454 Histone deacetylase 8 1
33021789 10.1021/acs.jmedchem.0c01454 Histone deacetylase 2 1
33021789 10.1021/acs.jmedchem.0c01454 Histone deacetylase 1 1
33021789 10.1021/acs.jmedchem.0c01454 Bcl-2-like protein 1 1
33021789 10.1021/acs.jmedchem.0c01454 Induced myeloid leukemia cell differentiation protein Mcl-1 1
33021789 10.1021/acs.jmedchem.0c01454 Apoptosis regulator Bcl-2 1
33021789 10.1021/acs.jmedchem.0c01454 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine