Compound Detail

CHEMBL1301673

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C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1301673
Phase	Preclinical
Structure Type	MOL
InChI Key	SBWWSKSGOLBHLX-AFMQZQPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

2.28

ALogP

HBA

HBD

114.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.67

EC50 1 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptotic protease-activating factor 1 CHEMBL1795093	EC50	5.93	5.93	1170.0	1
Unchecked CHEMBL612545	IC50	5.67	5.58	2130.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.64	5.64	2304.8	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.49	5.49	3250.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.47	5.47	3410.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.0	4.73	10000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptotic protease-activating factor 1	EC50	=	1170.0	nM	5.93	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa...	-
Unchecked	IC50	=	2130.0	nM	5.67	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2304.76	nM	5.64	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	3250.0	nM	5.49	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Unchecked	IC50	=	3253.0	nM	5.49	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	3410.0	nM	5.47	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	34300.0	nM	4.46	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-

Data from ChEMBL 36 via Core Engine