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Compound Detail

CHEMBL5206088

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Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206088
Phase Preclinical
Structure Type MOL
InChI Key QSRRNUBIKNVQHO-UHFFFAOYSA-N
19
Targets
28
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
7.62
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34FN3O4
MW 555.65
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.13

Activity Summary

IC50 20 meas. best 9.26
Kd 8 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.26 9.26 0.5 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.1 7.825 0.8 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.29 8.29 5.1 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.28 8.28 5.3 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.02 6.87 9.5 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.63 6.775 23.5 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.58 6.73 26.3 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 7.41 6.425 38.8 2
CWR22R
CHEMBL612657
 IC50 6.63 6.63 232.0 1
MOLM-13
CHEMBL3706572
 IC50 6.58 6.58 260.0 1
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1
Kasumi 1
CHEMBL613988
 IC50 6.33 6.33 471.0 1
U2OS
CHEMBL615023
 IC50 6.0 6.0 1000.0 1
BXPC-3
CHEMBL614530
 IC50 6.0 6.0 1000.0 1
DU-145
CHEMBL613508
 IC50 6.0 6.0 1000.0 1
U-937
CHEMBL612794
 IC50 6.0 6.0 1000.0 1
MDA-MB-231
CHEMBL400
 IC50 6.0 6.0 1000.0 1
HepG2
CHEMBL395
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1
THP-1
CHEMBL614245
 IC50 5.89 5.89 1300.0 1
HFL1
CHEMBL612547
 IC50 5.34 5.34 4600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.115 mL.min-1.g-1 Homo sapiens
CL 0.043 mL.min-1.g-1 Rattus norvegicus
CL 17.91 mL.min-1.kg-1 Rattus norvegicus
CL 0.043 mL.min-1.g-1 Rattus norvegicus
CL 17.54 mL.min-1.kg-1 Homo sapiens
CL 0.115 mL.min-1.g-1 Homo sapiens
T1/2 0.9717 hr Rattus norvegicus
T1/2 0.2525 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.55 nM 9.26 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35333526
MV4-11 IC50 = 0.549 nM 9.26 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35333526
Bromodomain-containing protein 4 IC50 = 0.79 nM 9.1 Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 2 IC50 = 5.09 nM 8.29 Inhibition of C-terminal His6-tagged BRD2 BD2 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 3 IC50 = 5.31 nM 8.28 Inhibition of C-terminal His6-tagged BRD3 BD2 (unknown origin) using H-YSGRGK(Ac... 35333526
Bromodomain-containing protein 4 Kd = 9.5 nM 8.02 Binding affinity to His6-fused BRD4 BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 2 Kd = 23.5 nM 7.63 Binding affinity to His6-fused BRD2 BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain-containing protein 3 Kd = 26.3 nM 7.58 Binding affinity to His6-fused BRD3 BD2 (unknown origin) assessed as dissociatio... 35333526
Bromodomain testis-specific protein Kd = 38.8 nM 7.41 Binding affinity to His6-fused BRDT BD2 (unknown origin) assessed as dissociatio... 35333526
CWR22R IC50 = 232.0 nM 6.63 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 35333526
MOLM-13 IC50 = 260.0 nM 6.58 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35333526
Bromodomain-containing protein 4 IC50 = 280.0 nM 6.55 Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac... 35333526
HT-29 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HT-29 cells assessed as cell growth inh... 35333526
Kasumi 1 IC50 = 471.0 nM 6.33 Antiproliferative activity against human Kasumi 1 cells assessed as cell growth ... 35333526
U2OS IC50 = 1000.0 nM 6.0 Antiproliferative activity against human U2OS cells assessed as cell growth inhi... 35333526
BXPC-3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human BxPC-3 cells assessed as cell growth in... 35333526
HepG2 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 35333526
U-937 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 35333526
A549 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 35333526
MDA-MB-231 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 35333526

Literature References

PubMed DOI Target Context # Activities
35333526 10.1021/acs.jmedchem.2c00100 ADMET 10
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 4 6
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 3 5
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 2 5
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain testis-specific protein 4
35333526 10.1021/acs.jmedchem.2c00100 MV4-11 2
35333526 10.1021/acs.jmedchem.2c00100 Probable global transcription activator SNF2L2 2
35333526 10.1021/acs.jmedchem.2c00100 Transcription initiation factor TFIID subunit 1 2
35333526 10.1021/acs.jmedchem.2c00100 Histone acetyltransferase p300 1
35333526 10.1021/acs.jmedchem.2c00100 BXPC-3 1
35333526 10.1021/acs.jmedchem.2c00100 Transcription activator BRG1 1
35333526 10.1021/acs.jmedchem.2c00100 Transcription intermediary factor 1-alpha 1
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 7 1
35333526 10.1021/acs.jmedchem.2c00100 Histone acetyltransferase KAT2B 1
35333526 10.1021/acs.jmedchem.2c00100 Chromatin remodeling regulator CECR2 1
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain-containing protein 9 1
35333526 10.1021/acs.jmedchem.2c00100 CREB-binding protein 1
35333526 10.1021/acs.jmedchem.2c00100 Unchecked 1
35333526 10.1021/acs.jmedchem.2c00100 HFL1 1
35333526 10.1021/acs.jmedchem.2c00100 Bromodomain adjacent to zinc finger domain protein 2B 1

Data from ChEMBL 36 via Core Engine