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Compound Detail

CHEMBL4795802

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Cc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795802
Phase Preclinical
Structure Type MOL
InChI Key XHELPOUKGPDRRH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
5.41
ALogP
7
HBA
3
HBD
110.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClN7O
MW 483.96
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 7.64 7.64 23.1 1
Histone deacetylase 1
CHEMBL325
 IC50 7.15 7.15 70.7 1
A-375
CHEMBL613859
 IC50 6.33 6.33 470.0 1
HCT-116
CHEMBL394
 IC50 6.24 6.24 580.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.1 6.1 800.0 1
HepG2
CHEMBL395
 IC50 6.07 6.07 860.0 1
HeLa
CHEMBL399
 IC50 5.98 5.98 1050.0 1
NCI-H460
CHEMBL396
 IC50 5.8 5.8 1590.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2850.0 ng.hr.mL-1 Mus musculus
AUC 7240.0 ng.hr.mL-1 Mus musculus
CL 23.3 mL.min-1.kg-1 Mus musculus
Cmax 2810.15 nM Mus musculus
F 50.8 % Mus musculus
T1/2 1.48 hr Mus musculus
T1/2 2.84 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 23.1 nM 7.64 Inhibition of recombinant human HDAC2 using FLUOR-DE-LYS-Green as substrate incu... 32361064
Histone deacetylase 1 IC50 = 70.7 nM 7.15 Inhibition of recombinant human HDAC1 using SIRT1 as substrate incubated for 10 ... 32361064
A-375 IC50 = 470.0 nM 6.33 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 32361064
HCT-116 IC50 = 580.0 nM 6.24 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32361064
CDK2/Cyclin A2 IC50 = 800.0 nM 6.1 Inhibition of recombinant human N-terminal GST-tagged CDK2/CyclinA2 expressed in... 32361064
HepG2 IC50 = 860.0 nM 6.07 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32361064
HeLa IC50 = 1050.0 nM 5.98 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 32361064
NCI-H460 IC50 = 1590.0 nM 5.8 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32361064

Literature References

PubMed DOI Target Context # Activities
32361064 10.1016/j.ejmech.2020.112322 HCT-116 23
32361064 10.1016/j.ejmech.2020.112322 A-375 20
32361064 10.1016/j.ejmech.2020.112322 NCI-H460 20
32361064 10.1016/j.ejmech.2020.112322 HeLa 18
32361064 10.1016/j.ejmech.2020.112322 ADMET 11
32361064 10.1016/j.ejmech.2020.112322 HepG2 4
32361064 10.1016/j.ejmech.2020.112322 Histone deacetylase 1 3
32361064 10.1016/j.ejmech.2020.112322 CDK2/Cyclin A2 2
32361064 10.1016/j.ejmech.2020.112322 Histone deacetylase 2 2
32361064 10.1016/j.ejmech.2020.112322 Cyclin-dependent kinase 2 1
32361064 10.1016/j.ejmech.2020.112322 Unchecked 1

Data from ChEMBL 36 via Core Engine