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Compound Detail

CHEMBL4799530

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COc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799530
Phase Preclinical
Structure Type MOL
InChI Key BFQLNFXKRXENAT-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
1.58
ALogP
11
HBA
2
HBD
140.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N8O4
MW 456.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

IC50 9 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.57 8.57 2.7 1
MV4-11
CHEMBL613835
 IC50 7.21 7.21 62.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.87 6.87 136.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.48 6.48 331.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.42 6.42 376.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.16 6.16 692.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.85 5.85 1403.0 1
PC-3
CHEMBL390
 IC50 5.56 5.56 2770.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.31 5.31 4945.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.7 nM 8.57 Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... 29360358
MV4-11 IC50 = 62.0 nM 7.21 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 29360358
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 136.0 nM 6.87 Inhibition of human PI3Kalpha incubated for 1 hr by ADP-Glo kinase assay 29360358
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 331.0 nM 6.48 Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay 29360358
PI3-kinase p110-alpha/p85-alpha IC50 = 376.0 nM 6.42 Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in b... 29360358
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 692.0 nM 6.16 Inhibition of human PI3Kgamma incubated for 1 hr by ADP-Glo kinase assay 29360358
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1403.0 nM 5.85 Inhibition of human PI3Kbeta incubated for 1 hr by ADP-Glo kinase assay 29360358
PC-3 IC50 = 2770.0 nM 5.56 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 29360358
Serine/threonine-protein kinase mTOR IC50 = 4945.0 nM 5.31 Inhibition of human mTOR 29360358

Literature References

PubMed DOI Target Context # Activities
29360358 10.1021/acs.jmedchem.7b01465 Unchecked 6
29360358 10.1021/acs.jmedchem.7b01465 ADMET 4
29360358 10.1021/acs.jmedchem.7b01465 Histone deacetylase 6 2
29360358 10.1021/acs.jmedchem.7b01465 Serine/threonine-protein kinase mTOR 1
29360358 10.1021/acs.jmedchem.7b01465 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29360358 10.1021/acs.jmedchem.7b01465 No relevant target 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4-kinase beta 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
29360358 10.1021/acs.jmedchem.7b01465 DNA-dependent protein kinase catalytic subunit 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29360358 10.1021/acs.jmedchem.7b01465 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
29360358 10.1021/acs.jmedchem.7b01465 PC-3 1
29360358 10.1021/acs.jmedchem.7b01465 MV4-11 1
29360358 10.1021/acs.jmedchem.7b01465 PI3-kinase p110-alpha/p85-alpha 1
29360358 10.1021/acs.jmedchem.7b01465 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine