Compound Detail

CHEMBL4439276

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439276
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFBHXVOCZBPADE-SSEXGKCCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

829.3

MW (Da)

7.76

ALogP

HBA

HBD

128.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

Ki 4 meas. best 9.79

IC50 3 meas. best 8.4

Kd 1 meas. best 9.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.79	9.745	0.2	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Kd	9.72	9.72	0.2	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	9.72	9.32	0.2	2
OCI-AML-5 CHEMBL4523576	IC50	8.4	8.4	4.0	1
NCI-H929 CHEMBL4296391	IC50	8.22	8.22	6.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.3	5.3	5011.9	1

Parameter	Value	Units	Species
CL	34.0	mL.min-1.g-1	Homo sapiens
CL	12.0	mL.min-1.g-1	Mus musculus
Fu	0.0007	-	Homo sapiens
Fu	0.0002	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.163	nM	9.79	Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C...	33146521
Induced myeloid leukemia cell differentiation protein Mcl-1	Kd	=	0.19	nM	9.72	Binding affinity to C-terminal human Mcl-1-MBP fusion protein expressed in Esche...	33253879
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	0.19	nM	9.72	Inhibition of MCl-1 (unknown origin)	31129454
Unchecked	Ki	=	0.2	nM	9.7	Inhibition of terbium-labelled Mcl-1 (unknown origin)/Bim BH3 peptide (H3N-(C/Cy...	37114951
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1.2	nM	8.92	Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant	38597264
OCI-AML-5	IC50	=	4.0	nM	8.4	Antiproliferative activity against human OCI-AML5 cells assessed as reduction in...	38597264
NCI-H929	IC50	=	6.0	nM	8.22	Antiproliferative activity against human NCI-H929 cells assessed as reduction in...	33146521
Cytochrome P450 2C8	IC50	=	5011.87	nM	5.3	Inhibition of human CYP2C8 assessed as fluorescent metabolites by CYP450 inhibit...	37114951

PubMed	DOI	Target Context	# Activities
37870431	10.1021/acs.jmedchem.3c00733	Unchecked	20
37114951	10.1021/acs.jmedchem.2c01953	ADMET	9
33253879	10.1016/j.bmcl.2020.127717	Unchecked	5
37114951	10.1021/acs.jmedchem.2c01953	No relevant target	4
33146521	10.1021/acs.jmedchem.0c01234	AMO1	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
33253879	10.1016/j.bmcl.2020.127717	Induced myeloid leukemia cell differentiation protein Mcl-1	1
39121336	10.1021/acs.jmedchem.4c00643	Induced myeloid leukemia cell differentiation protein Mcl-1	1
37114951	10.1021/acs.jmedchem.2c01953	Unchecked	1
33650861	10.1021/acs.jmedchem.0c01180	Induced myeloid leukemia cell differentiation protein Mcl-1	1
33253879	10.1016/j.bmcl.2020.127717	AMO1	1
33253879	10.1016/j.bmcl.2020.127717	Leukemia cell	1
33253879	10.1016/j.bmcl.2020.127717	Bcl-2-like protein 1	1
33253879	10.1016/j.bmcl.2020.127717	Apoptosis regulator Bcl-2	1
31580668	10.1021/acs.jmedchem.9b00983	Induced myeloid leukemia cell differentiation protein Mcl-1	1
34342996	10.1021/acs.jmedchem.1c00682	Induced myeloid leukemia cell differentiation protein Mcl-1	1
33146521	10.1021/acs.jmedchem.0c01234	Unchecked	1
33146521	10.1021/acs.jmedchem.0c01234	NCI-H929	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
31129454	10.1016/j.ejmech.2019.05.019	Induced myeloid leukemia cell differentiation protein Mcl-1	1

Data from ChEMBL 36 via Core Engine