Compound Detail

CHEMBL5567138

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CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5567138
Phase	Preclinical
Structure Type	MOL
InChI Key	SEOFRNNPVLILNV-HXOSKORISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

864.0

MW (Da)

7.92

ALogP

HBA

HBD

181.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 10.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptosis regulator Bcl-2 CHEMBL4860	IC50	10.55	9.768	0.0	5
RS4-11 CHEMBL2366159	IC50	8.82	8.82	1.5	1
Bcl-2-like protein 1 CHEMBL4625	IC50	7.55	7.3233	28.0	3
MOLT-4 CHEMBL614177	IC50	5.6	5.6	2530.0	1

Parameter	Value	Units	Species
AUC	353.0	ng.hr.mL-1	Mus musculus
AUC	5446.0	ng.hr.mL-1	Canis lupus familiaris
AUC	718.0	ng.hr.mL-1	Mus musculus
AUC	17762.0	ng.hr.mL-1	Canis lupus familiaris
CL	22.9	mL.min-1.g-1	Homo sapiens
CL	28.5	mL.min-1.g-1	Canis lupus familiaris
CL	61.7	mL.min-1.g-1	Rattus norvegicus
CL	81.4	mL.min-1.g-1	Mus musculus
CL	0.0479	mL.min-1.kg-1	Mus musculus
CL	0.0031	mL.min-1.kg-1	Canis lupus familiaris
Cmax	0.0755	ug.mL-1	Mus musculus
Cmax	1.716	ug.mL-1	Canis lupus familiaris
F	11.5	%	Mus musculus
F	65.2	%	Canis lupus familiaris
T1/2	0.56	hr	Mus musculus
T1/2	3.57	hr	Canis lupus familiaris
T1/2	3.0	hr	Mus musculus
T1/2	3.64	hr	Canis lupus familiaris
Tmax	3.33	hr	Mus musculus
Tmax	3.33	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptosis regulator Bcl-2	IC50	=	0.028	nM	10.55	Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) a...	38695063
Apoptosis regulator Bcl-2	IC50	=	0.048	nM	10.32	Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking o...	-
Apoptosis regulator Bcl-2	IC50	=	0.048	nM	10.32	Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking o...	-
Apoptosis regulator Bcl-2	IC50	=	1.4	nM	8.85	Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC)...	38695063
RS4-11	IC50	=	1.5	nM	8.82	Inhibition of cell growth in human RS4-11 cells incubated for 2 days by CellTite...	38695063
Apoptosis regulator Bcl-2	IC50	=	1.6	nM	8.8	Bcl-2-G101V Biochemical Assay : Selected compounds disclosed herein were tested ...	-
Bcl-2-like protein 1	IC50	=	28.0	nM	7.55	Inhibition of Bcl-Xl (unknown origin)	38695063
Bcl-2-like protein 1	IC50	=	61.0	nM	7.21	Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking o...	-
Bcl-2-like protein 1	IC50	=	61.0	nM	7.21	Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking o...	-
MOLT-4	IC50	=	2530.0	nM	5.6	Inhibition of cell growth in human MOLT-4 cells incubated for 2 days by CellTite...	38695063

PubMed	DOI	Target Context	# Activities
38695063	10.1021/acs.jmedchem.4c00027	ADMET	23
38695063	10.1021/acs.jmedchem.4c00027	RS4-11	6
38695063	10.1021/acs.jmedchem.4c00027	Apoptosis regulator Bcl-2	2
38695063	10.1021/acs.jmedchem.4c00027	Bcl-2-like protein 1	1
38695063	10.1021/acs.jmedchem.4c00027	MOLT-4	1
38695063	10.1021/acs.jmedchem.4c00027	Cytochrome P450 1A2	1
38695063	10.1021/acs.jmedchem.4c00027	Cytochrome P450 2C9	1
38695063	10.1021/acs.jmedchem.4c00027	Cytochrome P450 2C19	1
38695063	10.1021/acs.jmedchem.4c00027	Cytochrome P450 2D6	1
38695063	10.1021/acs.jmedchem.4c00027	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine