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Compound Detail

CHEMBL4170617

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CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170617
Phase Preclinical
Structure Type MOL
InChI Key RBVSKBDEAXWXGR-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.47
ALogP
8
HBA
3
HBD
112.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N6O3S
MW 464.64
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 10 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.19 9.19 0.6 1
Histone deacetylase 3/NCoR1
CHEMBL3038484
 IC50 9.17 9.17 0.7 1
Histone deacetylase 1
CHEMBL325
 IC50 8.7 8.7 2.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.17 8.17 6.8 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.82 7.82 15.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.69 6.69 204.0 1
A549
CHEMBL392
 IC50 5.28 5.28 5200.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.92 4.92 12000.0 1
HepG2
CHEMBL395
 IC50 4.62 4.62 24000.0 1
HCT-116
CHEMBL394
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.64 nM 9.19 Inhibition of recombinant human full length C-terminal flag-tagged HDAC6 express... 29348808
Histone deacetylase 3/NCoR1 IC50 = 0.67 nM 9.17 Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues)... 29348808
Histone deacetylase 1 IC50 = 2.0 nM 8.7 Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 exp... 29348808
Histone deacetylase 2 IC50 = 6.8 nM 8.17 Inhibition of HDAC2 (unknown origin) 29348808
Nicotinamide phosphoribosyltransferase IC50 = 15.0 nM 7.82 Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins... 29348808
Histone deacetylase 8 IC50 = 204.0 nM 6.69 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 29348808
A549 IC50 = 5200.0 nM 5.28 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... 29348808
Histone deacetylase 4 IC50 = 12000.0 nM 4.92 Inhibition of recombinant human N-terminal GST-tagged HDAC4 (612 to end residues... 29348808
HepG2 IC50 = 24000.0 nM 4.62 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 29348808
HCT-116 IC50 = 30000.0 nM 4.52 Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... 29348808

Literature References

PubMed DOI Target Context # Activities
29348808 10.1021/acsmedchemlett.7b00414 Nicotinamide phosphoribosyltransferase 3
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 1 2
29348808 10.1021/acsmedchemlett.7b00414 HCT-116 2
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 2
29348808 10.1021/acsmedchemlett.7b00414 A549 1
29348808 10.1021/acsmedchemlett.7b00414 HepG2 1
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 2 1
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 3/NCoR1 1
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 4 1
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 6 1
29348808 10.1021/acsmedchemlett.7b00414 Histone deacetylase 8 1
29348808 10.1021/acsmedchemlett.7b00414 Mus musculus 1

Data from ChEMBL 36 via Core Engine