Compound Detail

CHEMBL1326167

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CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1326167
Phase	Preclinical
Structure Type	MOL
InChI Key	OCHQCBWRUUFKTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

5.16

ALogP

HBA

HBD

81.3

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.81

EC50 1 meas. best 5.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.81	5.81	1537.3	1
Beta-2 adrenergic receptor CHEMBL210	EC50	5.74	5.74	1810.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.52	5.52	3010.0	1
Unchecked CHEMBL612545	IC50	5.2	5.2	6382.0	1
Ephrin type-A receptor 4 CHEMBL1293259	IC50	5.17	5.17	6730.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.84	4.84	14300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1537.32	nM	5.81	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Beta-2 adrenergic receptor	EC50	=	1810.0	nM	5.74	PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method fro...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	3010.0	nM	5.52	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Unchecked	IC50	=	6382.0	nM	5.2	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Ephrin type-A receptor 4	IC50	=	6730.0	nM	5.17	PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	14300.0	nM	4.84	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-

Data from ChEMBL 36 via Core Engine