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Compound Detail

CHEMBL5639135

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COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5639135
Phase Preclinical
Structure Type MOL
InChI Key AIKJBINJGKQOJL-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

653.7
MW (Da)
4.54
ALogP
10
HBA
5
HBD
185.7
PSA (Ų)
0.10
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H39N9O5
MW 653.74
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -1.36

Activity Summary

IC50 11 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.69 7.69 20.3 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.61 7.61 24.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.53 7.53 29.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.02 7.02 95.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.69 6.69 205.7 1
Histone deacetylase 1
CHEMBL325
 IC50 6.51 6.51 305.6 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.35 6.35 443.3 1
JeKo-1
CHEMBL4296445
 IC50 6.3 6.3 500.0 1
HL-60
CHEMBL383
 IC50 6.05 6.05 900.0 1
MDA-MB-231
CHEMBL400
 IC50 5.82 5.82 1500.0 1
MM1.S
CHEMBL4296471
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2697.0 ng.hr.mL-1 Mus musculus
AUC 2772.0 ng.hr.mL-1 Mus musculus
CL 6.017 mL.min-1.kg-1 Mus musculus
MRT 2.0 hr Mus musculus
T1/2 0.5153 hr Homo sapiens
T1/2 0.6247 hr Rattus norvegicus
T1/2 0.4488 hr Mus musculus
T1/2 10.0 hr Mus musculus

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 = 20.3 nM 7.69 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... 37948955
Histone deacetylase 3 IC50 = 24.5 nM 7.61 Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 37948955
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 29.5 nM 7.53 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 ... 37948955
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 95.4 nM 7.02 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1... 37948955
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 205.7 nM 6.69 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1... 37948955
Histone deacetylase 1 IC50 = 305.6 nM 6.51 Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 37948955
Histone deacetylase 2 IC50 = 443.3 nM 6.35 Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 37948955
JeKo-1 IC50 = 500.0 nM 6.3 Antiproliferative activity against human JeKo-1 cells incubated for 48 hrs by re... 37948955
HL-60 IC50 = 900.0 nM 6.05 Antiproliferative activity against human HL-60 cells incubated for 48 hrs by res... 37948955
MDA-MB-231 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MDA-MB-231 cells incubated for 48 hrs b... 37948955
MM1.S IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MM1.S cells incubated for 48 hrs by res... 37948955

Literature References

PubMed DOI Target Context # Activities
37948955 10.1016/j.ejmech.2023.115915 ADMET 25
37948955 10.1016/j.ejmech.2023.115915 JeKo-1 15
37948955 10.1016/j.ejmech.2023.115915 Unchecked 4
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 7 1
37948955 10.1016/j.ejmech.2023.115915 MM1.S 1
37948955 10.1016/j.ejmech.2023.115915 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
37948955 10.1016/j.ejmech.2023.115915 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 11 1
37948955 10.1016/j.ejmech.2023.115915 Polyamine deacetylase HDAC10 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 9 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 8 1
37948955 10.1016/j.ejmech.2023.115915 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 6 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 5 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 4 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 3 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 2 1
37948955 10.1016/j.ejmech.2023.115915 Histone deacetylase 1 1
37948955 10.1016/j.ejmech.2023.115915 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
37948955 10.1016/j.ejmech.2023.115915 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine