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Compound Detail

CHEMBL5409305

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Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409305
Phase Preclinical
Structure Type MOL
InChI Key JTXHXYXYGGEYBL-UHFFFAOYSA-N
11
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

698.8
MW (Da)
3.32
ALogP
12
HBA
1
HBD
144.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H30N8O5S
MW 698.77
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 8.48
Kd 6 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 8.48 8.48 3.3 1
HL-60
CHEMBL383
 IC50 8.31 8.31 4.9 1
RS4-11
CHEMBL2366159
 IC50 8.19 8.19 6.4 1
MDA-MB-231
CHEMBL400
 IC50 7.8 7.8 15.9 1
MV4-11
CHEMBL613835
 IC50 7.77 7.77 17.0 1
MOLM-13
CHEMBL3706572
 IC50 7.6 7.6 25.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.58 7.46 26.0 2
MCF7
CHEMBL387
 IC50 7.42 7.42 37.8 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.41 7.025 39.0 2
MDA-MB-453
CHEMBL614334
 IC50 7.22 7.22 59.9 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.18 6.9 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 3.3 nM 8.48 Antiproliferative activity against human T47D cells assessed as cell growth inhi... 37289649
HL-60 IC50 = 4.9 nM 8.31 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 37289649
RS4-11 IC50 = 6.4 nM 8.19 Antiproliferative activity against human RS4-11 cells assessed as cell growth in... 37289649
MDA-MB-231 IC50 = 15.9 nM 7.8 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 37289649
MV4-11 IC50 = 17.0 nM 7.77 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 37289649
MOLM-13 IC50 = 25.0 nM 7.6 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 37289649
Bromodomain-containing protein 3 Kd = 26.0 nM 7.58 Binding affinity to recombinant BRD3 BD2 (unknown origin) assessed as dissociati... 37289649
MCF7 IC50 = 37.8 nM 7.42 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37289649
Bromodomain-containing protein 2 Kd = 39.0 nM 7.41 Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 3 Kd = 46.0 nM 7.34 Binding affinity to recombinant BRD3 BD1 (unknown origin) assessed as dissociati... 37289649
MDA-MB-453 IC50 = 59.9 nM 7.22 Antiproliferative activity against human MDA-MB-453 cells assessed as cell growt... 37289649
Bromodomain-containing protein 4 Kd = 66.0 nM 7.18 Binding affinity to recombinant BRD4 BD1 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 2 Kd = 230.0 nM 6.64 Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociati... 37289649
Bromodomain-containing protein 4 Kd = 240.0 nM 6.62 Binding affinity to recombinant BRD4 BD2 (unknown origin) assessed as dissociati... 37289649

Literature References

PubMed DOI Target Context # Activities
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 4 23
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 2 18
37289649 10.1021/acs.jmedchem.3c00520 Protein cereblon/Bromodomain-containing protein 3 18
37289649 10.1021/acs.jmedchem.3c00520 Bromodomain-containing protein 2 2
37289649 10.1021/acs.jmedchem.3c00520 Bromodomain-containing protein 3 2
37289649 10.1021/acs.jmedchem.3c00520 Bromodomain-containing protein 4 2
37289649 10.1021/acs.jmedchem.3c00520 MV4-11 1
37289649 10.1021/acs.jmedchem.3c00520 MOLM-13 1
37289649 10.1021/acs.jmedchem.3c00520 HL-60 1
37289649 10.1021/acs.jmedchem.3c00520 RS4-11 1
37289649 10.1021/acs.jmedchem.3c00520 MDA-MB-231 1
37289649 10.1021/acs.jmedchem.3c00520 MDA-MB-453 1
37289649 10.1021/acs.jmedchem.3c00520 MCF7 1
37289649 10.1021/acs.jmedchem.3c00520 T47D 1

Data from ChEMBL 36 via Core Engine