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Compound Detail

CHEMBL4519518

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C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519518
Phase Preclinical
Structure Type MOL
InChI Key WHHAPUXBKBYIIK-GOSISDBHSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
2.05
ALogP
8
HBA
0
HBD
79.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N7O2
MW 449.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 6.7
Ki 2 meas. best 5.6
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C motif chemokine 2
CHEMBL1649052
 IC50 6.7 6.2 199.5 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.4 5.42 398.1 5
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 6.0 6.0 1000.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 5.6 5.4 2511.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C motif chemokine 2 IC50 = 199.53 nM 6.7 Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound ... 37736196
Bromodomain-containing protein 4 IC50 = 398.11 nM 6.4 Inhibition of histone binding to BRD4 (unknown origin) expressed in HEK293 cells... 37736196
Bromodomain-containing protein 4 EC50 = 1000.0 nM 6.0 Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incuba... 37736196
Bromodomain-containing protein 4 IC50 = 1258.93 nM 5.9 Inhibition of BRD4 in human MM1S cells assessed as down regulation of c-Myc incu... 27528113
Bromodomain-containing protein 4 IC50 = 1584.89 nM 5.8 Inhibition of BRD4 in human LNCAP cells assessed as down regulation of nuclear A... 27528113
C-C motif chemokine 2 IC50 = 1995.26 nM 5.7 Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound... 37736196
Bromodomain-containing protein 4 Ki = 2511.89 nM 5.6 Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain ... 27528113
Bromodomain-containing protein 4 Ki = 6309.57 nM 5.2 Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain ... 27528113
Bromodomain-containing protein 4 IC50 = 25118.86 nM 4.6 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 37736196
Bromodomain-containing protein 4 IC50 = 39810.72 nM 4.4 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 37736196

Literature References

PubMed DOI Target Context # Activities
27528113 10.1021/acs.jmedchem.6b00070 Bromodomain-containing protein 4 6
37736196 10.1021/acsmedchemlett.3c00242 Bromodomain-containing protein 4 5
27528113 10.1021/acs.jmedchem.6b00070 No relevant target 2
37736196 10.1021/acsmedchemlett.3c00242 C-C motif chemokine 2 2
27528113 10.1021/acs.jmedchem.6b00070 ADMET 1

Data from ChEMBL 36 via Core Engine