Compound Detail

CHEMBL3780576

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CC(C)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3780576
Phase	Preclinical
Structure Type	MOL
InChI Key	SFFXOUFDPVQSKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.6

MW (Da)

4.88

ALogP

HBA

HBD

104.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.31

IC50 2 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.31	6.31	487.0	2
Bcl-2-like protein 1 CHEMBL4625	Ki	5.22	5.22	6080.0	1
Unchecked CHEMBL612545	Ki	5.22	5.22	6080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	487.0	nM	6.31	Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expres...	26985630
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	487.0	nM	6.31	fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS...	-
Unchecked	Ki	=	6080.0	nM	5.22	Inhibition of Bcl-XL (unknown origin) after 3 hrs by fluorescence polarization c...	26985630
Bcl-2-like protein 1	Ki	=	6080.0	nM	5.22	fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS...	-

PubMed	DOI	Target Context	# Activities
26985630	10.1016/j.ejmech.2016.02.006	Induced myeloid leukemia cell differentiation protein Mcl-1	2
26985630	10.1016/j.ejmech.2016.02.006	Unchecked	2
26985630	10.1016/j.ejmech.2016.02.006	A-375	1
26985630	10.1016/j.ejmech.2016.02.006	SK-MEL-5	1

Data from ChEMBL 36 via Core Engine