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Compound Detail

CHEMBL4760892

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Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760892
Phase Preclinical
Structure Type MOL
InChI Key RBZRCEPYYVFROZ-UHFFFAOYSA-N
8
Targets
21
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

604.1
MW (Da)
5.43
ALogP
8
HBA
4
HBD
128.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClFN7O3S
MW 604.15
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.59

Activity Summary

IC50 12 meas. best 8.89
Kd 9 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.89 8.6 1.3 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.17 7.796 6.7 5
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.02 7.65 9.5 4
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.94 7.94 11.6 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.94 7.94 11.4 1
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.65 7.65 22.5 1
MM1.S
CHEMBL4296471
 IC50 7.58 7.395 26.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.5 7.37 31.5 2
HEK-293T
CHEMBL3706568
 IC50 6.85 6.85 140.0 1
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1.3 nM 8.89 Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Lumin... -
Bromodomain-containing protein 4 IC50 = 1.3 nM 8.89 Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Lumin... -
Bromodomain-containing protein 4 Kd = 6.7 nM 8.17 Binding affinity to BRD4-T (unknown origin) 35867655
Bromodomain-containing protein 4 IC50 = 9.55 nM 8.02 Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Lumin... -
Bromodomain testis-specific protein Kd = 9.5 nM 8.02 Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacteri... 35867655
Tyrosine-protein kinase JAK2 IC50 = 11.4 nM 7.94 Inhibition of human JAK2 by radiometric assay 33570945
Tyrosine-protein kinase JAK1 IC50 = 11.6 nM 7.94 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Bromodomain-containing protein 4 Kd = 12.0 nM 7.92 Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed i... 34710325
Bromodomain-containing protein 4 Kd = 12.0 nM 7.92 Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacteri... 35867655
Bromodomain testis-specific protein Kd = 18.0 nM 7.75 Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) ... 35867655
Bromodomain-containing protein 4 Kd = 20.0 nM 7.7 Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacter... 35867655
Bromodomain testis-specific protein IC50 = 22.5 nM 7.65 Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Lumin... -
Bromodomain testis-specific protein Kd = 25.0 nM 7.6 Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacter... 35867655
MM1.S IC50 = 26.0 nM 7.58 Inhibition of cell growth in human MM1.S cells incubated for 72 hrs by CellTiter... 34710325
Tyrosine-protein kinase JAK3 IC50 = 31.5 nM 7.5 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Bromodomain-containing protein 4 Kd = 54.0 nM 7.27 Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed i... 34710325
Tyrosine-protein kinase JAK3 IC50 = 57.0 nM 7.24 HotSpot Kinase Assay: The HotSpot Kinase Assay is used at our US facility for co... -
Bromodomain testis-specific protein Kd = 59.0 nM 7.23 Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed i... 34710325
MM1.S IC50 = 61.0 nM 7.21 Growth inhibition of human MM1.S cells incubated for 72 hrs by CellTiter-Blue as... 35867655
HEK-293T IC50 = 140.0 nM 6.85 Inhibition of cell growth in HEK293T cells incubated for 72 hrs by CellTiter-blu... 34710325

Literature References

PubMed DOI Target Context # Activities
34710325 10.1021/acs.jmedchem.1c01096 Bromodomain-containing protein 4 3
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain-containing protein 4 3
35867655 10.1021/acs.jmedchem.2c00453 Bromodomain testis-specific protein 3
33570945 10.1021/acs.jmedchem.0c01952 Tyrosine-protein kinase JAK2 2
34710325 10.1021/acs.jmedchem.1c01096 Bromodomain testis-specific protein 2
33570945 10.1021/acs.jmedchem.0c01952 Unchecked 1
34710325 10.1021/acs.jmedchem.1c01096 MM1.S 1
34710325 10.1021/acs.jmedchem.1c01096 HEK-293T 1
35867655 10.1021/acs.jmedchem.2c00453 MM1.S 1

Data from ChEMBL 36 via Core Engine