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Compound Detail

CHEMBL5572023

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Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572023
Phase Preclinical
Structure Type MOL
InChI Key LOOFPBVYOVHBCL-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.10
ALogP
7
HBA
2
HBD
93.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34FN3O5
MW 523.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.81

Activity Summary

IC50 13 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.54 6.83 2.9 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.01 6.55 9.7 4
MV4-11
CHEMBL613835
 IC50 7.85 7.85 14.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.8 6.345 15.9 2
MOLM-13
CHEMBL3706572
 IC50 7.21 7.21 61.0 1
LNCaP
CHEMBL612518
 IC50 6.6 6.6 250.0 1
CWR22R
CHEMBL612657
 IC50 5.61 5.61 2450.0 1
DU-145
CHEMBL613508
 IC50 5.26 5.26 5480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 2.9 nM 8.54 Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
Bromodomain-containing protein 2 IC50 = 9.7 nM 8.01 Inhibition of BRDT BD2 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
Bromodomain-containing protein 2 IC50 = 11.1 nM 7.96 Inhibition of BRD2 BD2 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
MV4-11 IC50 = 14.0 nM 7.85 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 38175809
Bromodomain-containing protein 3 IC50 = 15.9 nM 7.8 Inhibition of BRD3 BD2 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
MOLM-13 IC50 = 61.0 nM 7.21 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 38175809
LNCaP IC50 = 250.0 nM 6.6 Antiproliferative activity against AR-positive human LNCaP cells assessed as inh... 38175809
CWR22R IC50 = 2450.0 nM 5.61 Antiproliferative activity against human 22Rv1 cells expressing androgen recepto... 38175809
Bromodomain-containing protein 2 IC50 = 4390.0 nM 5.36 Inhibition of BRDT BD1 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
DU-145 IC50 = 5480.0 nM 5.26 Antiproliferative activity against AR-negative human DU-145 cells assessed as in... 38175809
Bromodomain-containing protein 4 IC50 = 7492.0 nM 5.12 Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
Bromodomain-containing protein 3 IC50 = 12811.0 nM 4.89 Inhibition of BRD3 BD1 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809
Bromodomain-containing protein 2 IC50 = 13473.0 nM 4.87 Inhibition of BRD2 BD1 (unknown origin) using biotinylated tetra-acetylated H4 p... 38175809

Literature References

PubMed DOI Target Context # Activities
38175809 10.1021/acs.jmedchem.3c02104 MV4-11 23
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 2 6
38175809 10.1021/acs.jmedchem.3c02104 Unchecked 5
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 4 5
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 3 4
38175809 10.1021/acs.jmedchem.3c02104 ADMET 2
38175809 10.1021/acs.jmedchem.3c02104 Transcription initiation factor TFIID subunit 1 2
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain testis-specific protein 2
38175809 10.1021/acs.jmedchem.3c02104 Histone acetyltransferase KAT2A 1
38175809 10.1021/acs.jmedchem.3c02104 Histone acetyltransferase KAT2B 1
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 7 1
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain-containing protein 9 1
38175809 10.1021/acs.jmedchem.3c02104 Peregrin 1
38175809 10.1021/acs.jmedchem.3c02104 Bromodomain adjacent to zinc finger domain protein 2B 1
38175809 10.1021/acs.jmedchem.3c02104 Transcription intermediary factor 1-alpha 1
38175809 10.1021/acs.jmedchem.3c02104 Histone acetyltransferase p300 1
38175809 10.1021/acs.jmedchem.3c02104 CREB-binding protein 1
38175809 10.1021/acs.jmedchem.3c02104 MOLM-13 1
38175809 10.1021/acs.jmedchem.3c02104 LNCaP 1
38175809 10.1021/acs.jmedchem.3c02104 CWR22R 1

Data from ChEMBL 36 via Core Engine