Compound Detail

CHEMBL5556421

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5556421
Phase	Preclinical
Structure Type	MOL
InChI Key	XOCKWBJNBUYYAL-SZIFGRNDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

588.1

MW (Da)

4.92

ALogP

HBA

HBD

114.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H30ClN7O2S
MW	588.14
Aromatic Rings	4
Heavy Atoms	41
NP-Likeness	-1.09

Activity Summary

IC50 12 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.92	7.4475	12.0	4
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.46	7.46	35.0	1
Bromodomain-containing protein 3 CHEMBL1795186	IC50	6.91	6.91	122.0	1
Bromodomain testis-specific protein CHEMBL1795185	IC50	6.45	6.45	354.0	1
Bromodomain-containing protein 2 CHEMBL1293289	IC50	6.31	6.31	489.0	1
Hep 3B2 CHEMBL4296437	IC50	5.62	5.62	2370.0	1
HCCLM3 CHEMBL5465453	IC50	5.26	5.26	5440.0	1
Huh-7 CHEMBL614039	IC50	5.19	5.19	6490.0	1
LX-2 CHEMBL5465457	IC50	5.02	5.02	9510.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	12.0	nM	7.92	Inhibition of BRD4 BD1 (unknown origin) incubated for 120 mins by TR-FRET assay	38691889
Nicotinamide phosphoribosyltransferase	IC50	=	35.0	nM	7.46	Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay	38691889
Bromodomain-containing protein 4	IC50	=	41.0	nM	7.39	Inhibition of BRD4 BD2 (unknown origin) incubated for 120 mins by TR-FRET assay	38691889
Bromodomain-containing protein 4	IC50	=	58.0	nM	7.24	Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay	38691889
Bromodomain-containing protein 4	IC50	=	58.0	nM	7.24	Inhibition of BRD4 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assa...	38691889
Bromodomain-containing protein 3	IC50	=	122.0	nM	6.91	Inhibition of BRD3 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assa...	38691889
Bromodomain testis-specific protein	IC50	=	354.0	nM	6.45	Inhibition of BRDT BD1 (unknown origin) incubated for 120 mins by TR-FRET assay	38691889
Bromodomain-containing protein 2	IC50	=	489.0	nM	6.31	Inhibition of BRD2 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assa...	38691889
Hep 3B2	IC50	=	2370.0	nM	5.62	Antiproliferative activity against human Hep3B cells incubated for 120 hrs by MT...	38691889
HCCLM3	IC50	=	5440.0	nM	5.26	Antiproliferative activity against human HCCLM3 cells incubated for 120 hrs by M...	38691889
Huh-7	IC50	=	6490.0	nM	5.19	Antiproliferative activity against human Huh-7 cells incubated for 120 hrs by MT...	38691889
LX-2	IC50	=	9510.0	nM	5.02	Antiproliferative activity against human LX2 cells incubated for 120 hrs by MTT ...	38691889

Literature References

PubMed	DOI	Target Context	# Activities
38691889	10.1016/j.ejmech.2024.116444	Hep 3B2	27
38691889	10.1016/j.ejmech.2024.116444	HCCLM3	7
38691889	10.1016/j.ejmech.2024.116444	Bromodomain-containing protein 4	6
38691889	10.1016/j.ejmech.2024.116444	Unchecked	4
38691889	10.1016/j.ejmech.2024.116444	Nicotinamide phosphoribosyltransferase	3
38691889	10.1016/j.ejmech.2024.116444	Huh-7	1
38691889	10.1016/j.ejmech.2024.116444	LX-2	1
38691889	10.1016/j.ejmech.2024.116444	Bromodomain-containing protein 2	1
38691889	10.1016/j.ejmech.2024.116444	Bromodomain-containing protein 3	1
38691889	10.1016/j.ejmech.2024.116444	Bromodomain testis-specific protein	1
38691889	10.1016/j.ejmech.2024.116444	ADMET	1

Data from ChEMBL 36 via Core Engine