Compound Detail

CHEMBL3781822

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Cc1cc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3781822
Phase	Preclinical
Structure Type	MOL
InChI Key	QWMLIWOCYWXRDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.1

MW (Da)

7.70

ALogP

HBA

HBD

104.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.51

IC50 2 meas. best 4.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	7.51	7.51	31.0	4
Bcl-2-like protein 1 CHEMBL4625	Ki	6.47	6.47	340.0	1
Unchecked CHEMBL612545	Ki	6.47	6.47	340.0	1
A-375 CHEMBL613859	IC50	4.3	4.3	50000.0	1
SK-MEL-5 CHEMBL614922	IC50	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	31.0	nM	7.51	Inhibition of His6-MBP tagged recombinant human Mcl-1 residues 172 to 327 expres...	26985630
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	31.0	nM	7.51	Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant	38597264
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	31.0	nM	7.51	Binding affinity to recombinant human Mcl-1 assessed as inhibition constant by f...	38597264
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	31.0	nM	7.51	fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS...	-
Unchecked	Ki	=	340.0	nM	6.47	Inhibition of Bcl-XL (unknown origin) after 3 hrs by fluorescence polarization c...	26985630
Bcl-2-like protein 1	Ki	=	340.0	nM	6.47	fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS...	-
A-375	IC50	=	50000.0	nM	4.3	Antiproliferative activity against human A375 cells after 48 hrs by Cell titer b...	26985630
SK-MEL-5	IC50	=	90000.0	nM	4.05	Antiproliferative activity against human SK-MEL-5 cells after 48 hrs by Cell tit...	26985630

PubMed	DOI	Target Context	# Activities
26985630	10.1016/j.ejmech.2016.02.006	Unchecked	2
38597264	10.1021/acs.jmedchem.3c01998	Induced myeloid leukemia cell differentiation protein Mcl-1	2
26985630	10.1016/j.ejmech.2016.02.006	Induced myeloid leukemia cell differentiation protein Mcl-1	1
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