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Compound Detail

CHEMBL3786182

GSK2879552
Phase I
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Phase I
O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786182
Name GSK2879552
Phase Phase I
Structure Type MOL
InChI Key LRULVYSBRWUVGR-FCHUYYIVSA-N

Known Names

Gsk2879552
8
Targets
32
Activities
3
Assay Types
14
PK Parameters
20
Publications
1
Known Names
3
Indications

Molecular Properties

364.5
MW (Da)
3.74
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Unknown

Extended Properties

Molecular Formula C23H28N2O2
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.79

Indications

Leukemia Myelodysplastic Syndromes Small Cell Lung Carcinoma

Activity Summary

IC50 23 meas. best 7.62
Ki 5 meas. best 8.02
EC50 4 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 8.02 6.3325 9.6 4
MV4-11
CHEMBL613835
 EC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 7.62 6.6133 24.0 3
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.62 7.0221 24.0 14
Lysine-specific histone demethylase 1A
CHEMBL6136
 EC50 7.27 7.27 54.0 1
MV4-11
CHEMBL613835
 IC50 5.94 5.93 1160.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.7 4.7 20000.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 4.7 4.7 20000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 4.7 4.7 20000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.1 4.1 80000.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 4.1 4.1 80000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 852.7 ng.hr.mL-1 Mus musculus
AUC 903.2 ng.hr.mL-1 Mus musculus
AUC 2321.6 ng.hr.mL-1 Mus musculus
AUC 2693.0 ng.hr.mL-1 Mus musculus
Cmax 1975.36 nM Mus musculus
Cmax 1975.36 nM Mus musculus
Cmax 973.14 nM Mus musculus
F 59.2 % Mus musculus
F 59.2 % Mus musculus
T1/2 1.9 hr Mus musculus
T1/2 1.9 hr Mus musculus
T1/2 8.4 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A Ki = 9.6 nM 8.02 Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown ori... 32551003
MV4-11 EC50 = 23.0 nM 7.64 Activation of CD86 expression in human MV4-11 cells incubated for 24 hrs by qRT-... 35200034
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escheric... 27769034
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escheri... 30472603
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of LSD1 (unknown origin) using H3K4(diMe) peptide as substrate measur... 32931269
Unchecked IC50 = 24.0 nM 7.62 Antiproliferative activity against human AML cell 35820351
Unchecked IC50 = 24.0 nM 7.62 Antiproliferative activity against human SCLC cell 35820351
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of LSD1 (unknown origin) 37014989
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in pres... 36881982
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of LSD1 (unknown origin) 38214982
Lysine-specific histone demethylase 1A IC50 = 24.0 nM 7.62 Inhibition of human recombinant LSD1 38214982
Lysine-specific histone demethylase 1A IC50 = 41.0 nM 7.39 Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escheri... 28435523
Lysine-specific histone demethylase 1A EC50 = 54.0 nM 7.27 Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expr... 32551003
Lysine-specific histone demethylase 1A IC50 = 160.0 nM 6.8 Inhibition of human LSD1 using H3K4Me2 peptide as substrate incubated for 60 min... 35200034
Lysine-specific histone demethylase 1A IC50 = 212.0 nM 6.67 Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed ... 32551003
Lysine-specific histone demethylase 1A IC50 = 311.0 nM 6.51 Biochemical Inhibition Activity Assay: The biochemical inhibition activity of th... -
MV4-11 IC50 = 1160.0 nM 5.94 Antiproliferative activity against human MV4-11 cells after 240 hrs by MTS assay 30713023
Lysine-specific histone demethylase 1A IC50 = 1200.0 nM 5.92 Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled... 30713023
MV4-11 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 35200034
Lysine-specific histone demethylase 1A IC50 = 1222.0 nM 5.91 LSD1 In Vitro Activity Assay: Screening method: lysine-specific demethylase 1 (L... -

Literature References

PubMed DOI Target Context # Activities
26175415 10.1016/j.ccell.2015.06.002 Unchecked 232
26175415 10.1016/j.ccell.2015.06.002 Lysine-specific histone demethylase 1A 72
26175415 10.1016/j.ccell.2015.06.002 ADMET 41
26175415 10.1016/j.ccell.2015.06.002 NCI-H1417 8
26175415 10.1016/j.ccell.2015.06.002 NCI-H526 6
32551003 10.1021/acsmedchemlett.0c00060 Lysine-specific histone demethylase 1A 5
35200034 10.1021/acs.jmedchem.1c02156 Lysine-specific histone demethylase 1A 4
37922441 10.1021/acs.jmedchem.3c01549 T47D 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26175415 10.1016/j.ccell.2015.06.002 NCI-H69 4
32551003 10.1021/acsmedchemlett.0c00060 ADMET 4
35200034 10.1021/acs.jmedchem.1c02156 MV4-11 4
38214982 10.1021/acs.jmedchem.3c02133 ADMET 3
37922441 10.1021/acs.jmedchem.3c01549 A549 3
26175415 10.1016/j.ccell.2015.06.002 D-amino-acid oxidase 3
35200034 10.1021/acs.jmedchem.1c02156 Unchecked 3
35200034 10.1021/acs.jmedchem.1c02156 Lysine-specific histone demethylase 2 2
30713023 10.1016/j.bmcl.2019.01.017 Lysine-specific histone demethylase 1A 2
38214982 10.1021/acs.jmedchem.3c02133 Lysine-specific histone demethylase 1A 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2

Data from ChEMBL 36 via Core Engine