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Compound Detail

CHEMBL4241824

GSK-3008348 FREE BASE
Phase I
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Phase I
Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241824
Name GSK-3008348 FREE BASE
Phase Phase I
Structure Type MOL
InChI Key ZMXBIIQMSGOIRZ-RCZVLFRGSA-N

Known Names

Gsk3008348 free base
7
Targets
25
Activities
4
Assay Types
30
PK Parameters
16
Publications
1
Known Names

Molecular Properties

487.6
MW (Da)
4.76
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C29H37N5O2
MW 487.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.00

Activity Summary

Kd 14 meas. best 10.8
IC50 8 meas. best 9.0
Ki 2 meas. best 11.0
EC50 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-6
CHEMBL2111416
 Ki 11.0 10.7 0.0 2
Integrin alpha-V/beta-6
CHEMBL2111416
 Kd 10.8 10.75 0.0 2
Integrin alpha-V/beta-6
CHEMBL2111416
 EC50 9.8 9.8 0.2 1
Integrin alpha-5/beta-1
CHEMBL2095226
 Kd 9.59 8.295 0.3 4
Integrin alpha-V/beta-6
CHEMBL2111416
 IC50 9.0 8.7 1.0 2
Integrin alpha-V/beta-1
CHEMBL2111407
 Kd 8.59 8.59 2.6 2
Integrin alpha-V/beta-8
CHEMBL3430892
 Kd 8.56 8.56 2.7 2
Integrin alpha-V/beta-8
CHEMBL3430892
 IC50 7.8 7.8 15.8 1
Integrin alpha-V/beta-3
CHEMBL1907598
 Kd 7.74 7.74 18.2 2
Integrin alpha-V/beta-5
CHEMBL2096675
 Kd 7.68 7.68 20.9 2
Integrin alpha-V/beta-1
CHEMBL2111407
 IC50 7.3 7.3 50.1 1
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 6.9 6.9 125.9 1
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.0 6.0 1000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.9 4.7 12589.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 51.0 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Canis lupus familiaris
CL 15.0 % Rattus norvegicus
CL 21.0 % Canis lupus familiaris
CL 50.0 % Canis lupus familiaris
CL 3.0 mL.min-1.g-1 Mus musculus
CL 0.55 mL.min-1.g-1 Rattus norvegicus
CL 0.53 mL.min-1.g-1 Canis lupus familiaris
CL 0.58 mL.min-1.g-1 Homo sapiens
CL 15.3 mL.min-1.g-1 Mus musculus
CL 9.45 mL.min-1.g-1 Rattus norvegicus
CL 1.73 mL.min-1.g-1 Canis lupus familiaris
CL 0.86 mL.min-1.g-1 Homo sapiens
CL 24.0 % Rattus norvegicus
CL 70.0 % Rattus norvegicus
Cmax 6.152 nM Rattus norvegicus
Cmax 61.52 nM Rattus norvegicus
Cmax 112.79 nM Canis lupus familiaris
F 2.0 % Rattus norvegicus
F 40.0 % Rattus norvegicus
F 27.0 % Canis lupus familiaris
F 21.0 % Rattus norvegicus
F 54.0 % Rattus norvegicus
T1/2 0.04333 hr Homo sapiens
T1/2 0.8 hr Rattus norvegicus
T1/2 1.2 hr Canis lupus familiaris
T1/2 7.0 hr Homo sapiens
T1/2 11.0 hr Homo sapiens
Tmax 0.5 hr Rattus norvegicus
Tmax 0.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-6 Ki = 0.01 nM 11.0 Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant... 30215258
Integrin alpha-V/beta-6 Kd = 0.01585 nM 10.8 Binding affinity to human integrin alphaVbeta6 after 24 hrs by liquid scintillat... 30215258
Integrin alpha-V/beta-6 Kd = 0.02 nM 10.7 Binding affinity to human integrin alphaVbeta6 after 24 hrs by liquid scintillat... 30215258
Integrin alpha-V/beta-6 Ki = 0.03981 nM 10.4 Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay 30215258
Integrin alpha-V/beta-6 EC50 = 0.1585 nM 9.8 Induction of integrin alphaVbeta6 receptor internalization in human primary huma... 30215258
Integrin alpha-5/beta-1 Kd = 0.26 nM 9.59 Binding affinity to human integrin alpha8beta1 by liquid scintillation counting 30215258
Integrin alpha-5/beta-1 Kd = 0.257 nM 9.59 Binding affinity to human integrin alpha8beta1 by liquid scintillation counting 30215258
Integrin alpha-V/beta-6 IC50 = 1.0 nM 9.0 Antagonist activity at human integrin alphaVbeta6 in lung tissue slices derived ... 30215258
Integrin alpha-V/beta-1 Kd = 2.6 nM 8.59 Binding affinity to human integrin alphaVbeta1 after 6 hrs by liquid scintillati... 30215258
Integrin alpha-V/beta-1 Kd = 2.57 nM 8.59 Binding affinity to human integrin alphaVbeta1 after 6 hrs by liquid scintillati... 30215258
Integrin alpha-V/beta-8 Kd = 2.74 nM 8.56 Binding affinity to human integrin alphaVbeta8 after 2 hrs by liquid scintillati... 30215258
Integrin alpha-V/beta-8 Kd = 2.754 nM 8.56 Binding affinity to human integrin alphaVbeta8 after 2 hrs by liquid scintillati... 30215258
Integrin alpha-V/beta-6 IC50 = 3.981 nM 8.4 Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-8 IC50 = 15.85 nM 7.8 Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells ... 30215258
Integrin alpha-V/beta-3 Kd = 18.2 nM 7.74 Binding affinity to human integrin alphaVbeta3 by liquid scintillation counting 30215258
Integrin alpha-V/beta-3 Kd = 18.4 nM 7.74 Binding affinity to human integrin alphaVbeta3 by liquid scintillation counting 30215258
Integrin alpha-V/beta-5 Kd = 20.89 nM 7.68 Binding affinity to human integrin alphaVbeta5 by after 2 hrs liquid scintillati... 30215258
Integrin alpha-V/beta-5 Kd = 21.0 nM 7.68 Binding affinity to human integrin alphaVbeta5 by after 2 hrs liquid scintillati... 30215258
Integrin alpha-V/beta-1 IC50 = 50.12 nM 7.3 Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells ... 30215258
Integrin alpha-5/beta-1 Kd = 100.0 nM 7.0 Binding affinity to human integrin alpha5beta1 after 6 hrs by liquid scintillati... 30215258

Literature References

PubMed DOI Target Context # Activities
30215258 10.1021/acs.jmedchem.8b00959 ADMET 35
30215258 10.1021/acs.jmedchem.8b00959 Rattus norvegicus 14
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-6 13
30215258 10.1021/acs.jmedchem.8b00959 Unchecked 10
30215258 10.1021/acs.jmedchem.8b00959 Canis familiaris 8
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-5/beta-1 4
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-5 3
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-3 3
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-1 3
30215258 10.1021/acs.jmedchem.8b00959 Integrin alpha-V/beta-8 3
30215258 10.1021/acs.jmedchem.8b00959 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30215258 10.1021/acs.jmedchem.8b00959 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine