Compound Detail

CHEMBL4077940

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CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)nc2OC(C)C)ccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4077940
Phase	Preclinical
Structure Type	MOL
InChI Key	CLABHIBFONXFKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

550.6

MW (Da)

5.23

ALogP

HBA

HBD

162.1

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.41

Ki 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	6.75	6.75	179.0	1
Unchecked CHEMBL612545	Ki	6.75	6.75	179.0	1
Bcl-2-like protein 1 CHEMBL4625	IC50	6.41	6.41	394.0	1
Unchecked CHEMBL612545	IC50	6.41	6.41	394.0	1
MCL1-BAK1 complex CHEMBL3885523	Ki	5.75	5.75	1790.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.75	5.75	1790.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.0	5.0	10000.0	1
MCL1-BAK1 complex CHEMBL3885523	IC50	4.99	4.99	10210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptosis regulator Bcl-2	Ki	=	179.0	nM	6.75	Inhibition of FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 peptide binding to Bcl2 (unknown o...	31129454
Unchecked	Ki	=	179.0	nM	6.75	Binding affinity to Bak/Bcl-xL (unknown origin) protein protein interaction by f...	33333396
Bcl-2-like protein 1	IC50	=	394.0	nM	6.41	Inhibition of FITC-labeled Bak-BH3 peptide binding to Bcl-xL (unknown origin) by...	27749061
Unchecked	IC50	=	394.0	nM	6.41	Inhibition of Bak/Bcl-xL (unknown origin) protein protein interaction by fluores...	33333396
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1790.0	nM	5.75	Inhibition of FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 peptide binding to MCl-1 (unknown ...	31129454
MCL1-BAK1 complex	Ki	=	1790.0	nM	5.75	Binding affinity to Bak/Mcl-1 (unknown origin) protein protein interaction by fl...	33333396
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	10000.0	nM	5.0	Inhibition of FITC-labeled Bak-BH3 peptide binding to Mcl-1 (unknown origin) by ...	27749061
MCL1-BAK1 complex	IC50	=	10210.0	nM	4.99	Inhibition of Bak/Mcl-1 (unknown origin) protein protein interaction by fluoresc...	33333396

PubMed	DOI	Target Context	# Activities
33333396	10.1016/j.ejmech.2020.113038	Unchecked	2
33333396	10.1016/j.ejmech.2020.113038	MCL1-BAK1 complex	2
27749061	10.1021/acs.jmedchem.5b01888	Bcl-2-like protein 1	1
27749061	10.1021/acs.jmedchem.5b01888	Induced myeloid leukemia cell differentiation protein Mcl-1	1
31129454	10.1016/j.ejmech.2019.05.019	Apoptosis regulator Bcl-2	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