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Compound Detail

CHEMBL5170300

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COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170300
Phase Preclinical
Structure Type MOL
InChI Key MMPZSLSWQVQLJD-UHFFFAOYSA-N
9
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
2.63
ALogP
8
HBA
3
HBD
124.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O5
MW 465.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.42

Activity Summary

IC50 16 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.55 8.1267 2.8 3
Histone deacetylase 1
CHEMBL325
 IC50 8.53 7.71 3.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.35 8.35 4.5 2
HuT78
CHEMBL613978
 IC50 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.85 7.85 14.2 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.6 7.6 25.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.21 7.21 62.0 2
K562
CHEMBL385
 IC50 7.02 7.02 95.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.82 6.82 153.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.8 nM 8.55 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... 34450497
Histone deacetylase 1 IC50 = 2.98 nM 8.53 Inhibition of full-length HDAC1 (unknown origin) by Color-de-Lys assay 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.98 nM 8.53 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.5 nM 8.35 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1... 34450497
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.52 nM 8.35 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 38183777
HuT78 IC50 = 6.0 nM 8.22 Cytotoxicity against human HuT78 cells assessed as inhibition of cell growth inc... 34450497
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 14.2 nM 7.85 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 ... 34450497
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 14.2 nM 7.85 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 25.0 nM 7.6 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 50.0 nM 7.3 Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys... 34894440
Histone deacetylase 1 IC50 = 50.0 nM 7.3 Inhibition of full length human recombinant HDAC1 using AcLys-Tyr-Lys(e-acetyl)-... 34450497
Histone deacetylase 1 IC50 = 50.0 nM 7.3 Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... 38183777
Histone deacetylase 6 IC50 = 62.0 nM 7.21 Inhibition of full-length recombinant human HDAC6 using Boc-Lys(e-acetyl)-AMC as... 34450497
Histone deacetylase 6 IC50 = 62.0 nM 7.21 Inhibition of human HDAC6 using fluorogenic-(RHKKAc) as substrate by fluorescenc... 38183777
K562 IC50 = 95.0 nM 7.02 Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu... 34450497
Histone deacetylase 8 IC50 = 153.0 nM 6.82 Inhibition of HDAC8 (unknown origin) using Fluoro-Substrate Peptide as substrate... 38183777

Literature References

PubMed DOI Target Context # Activities
34894440 10.1016/j.ejmech.2021.114039 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34894440 10.1016/j.ejmech.2021.114039 Histone deacetylase 1 1
34450497 10.1016/j.ejmech.2021.113768 Histone deacetylase 1 1
34450497 10.1016/j.ejmech.2021.113768 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34450497 10.1016/j.ejmech.2021.113768 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34450497 10.1016/j.ejmech.2021.113768 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34450497 10.1016/j.ejmech.2021.113768 Histone deacetylase 6 1
34450497 10.1016/j.ejmech.2021.113768 K562 1
34450497 10.1016/j.ejmech.2021.113768 HuT78 1
38183777 10.1016/j.ejmech.2023.116109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38183777 10.1016/j.ejmech.2023.116109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
38183777 10.1016/j.ejmech.2023.116109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38183777 10.1016/j.ejmech.2023.116109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38183777 10.1016/j.ejmech.2023.116109 Histone deacetylase 1 1
38183777 10.1016/j.ejmech.2023.116109 Histone deacetylase 6 1
38183777 10.1016/j.ejmech.2023.116109 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine