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Compound Detail

CHEMBL5426022

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C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426022
Phase Preclinical
Structure Type MOL
InChI Key RZUVKPXJAZFJJR-WOJBJXKFSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.02
ALogP
4
HBA
0
HBD
59.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O4
MW 460.57
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.05

Activity Summary

IC50 8 meas. best 10.4
EC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C motif chemokine 2
CHEMBL1649052
 IC50 10.4 9.35 0.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.5 8.7333 0.3 3
HL-60
CHEMBL383
 IC50 9.4 9.4 0.4 1
MV4-11
CHEMBL613835
 IC50 9.3 9.3 0.5 1
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C motif chemokine 2 IC50 = 0.03981 nM 10.4 Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound ... 37736196
Bromodomain-containing protein 4 IC50 = 0.3162 nM 9.5 Inhibition of histone binding to BRD4 (unknown origin) expressed in HEK293 cells... 37736196
HL-60 IC50 = 0.3981 nM 9.4 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 37736196
MV4-11 IC50 = 0.5012 nM 9.3 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37736196
Unchecked IC50 = 0.7943 nM 9.1 Antiproliferative activity against human NMC 11060 cell assessed as inhibition o... 37736196
Bromodomain-containing protein 4 EC50 = 1.585 nM 8.8 Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incuba... 37736196
Bromodomain-containing protein 4 IC50 = 3.162 nM 8.5 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 37736196
C-C motif chemokine 2 IC50 = 5.012 nM 8.3 Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound... 37736196
Bromodomain-containing protein 4 IC50 = 6.31 nM 8.2 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 37736196

Literature References

PubMed DOI Target Context # Activities
37736196 10.1021/acsmedchemlett.3c00242 Bromodomain-containing protein 4 5
37736196 10.1021/acsmedchemlett.3c00242 C-C motif chemokine 2 2
37736196 10.1021/acsmedchemlett.3c00242 No relevant target 2
37736196 10.1021/acsmedchemlett.3c00242 HL-60 1
37736196 10.1021/acsmedchemlett.3c00242 Unchecked 1
37736196 10.1021/acsmedchemlett.3c00242 MV4-11 1

Data from ChEMBL 36 via Core Engine