Compound Detail

CHEMBL131037

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COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL131037
Phase	Preclinical
Structure Type	MOL
InChI Key	DRGCWMGLVXZPIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

287.1

MW (Da)

2.77

ALogP

HBA

HBD

52.6

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H8Cl2O4
MW	287.10
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	0.36

Activity Summary

IC50 24 meas. best 6.66

EC50 7 meas. best 5.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.66	6.66	220.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	6.48	5.75	331.0	2
CHO CHEMBL613853	IC50	6.2	6.2	629.5	1
SCLC CHEMBL612541	IC50	6.0	6.0	1000.0	1
Hs-578T CHEMBL614645	IC50	5.79	5.79	1630.0	1
Unchecked CHEMBL612545	IC50	5.78	5.2225	1650.0	4
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.7	5.7	2016.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.58	5.58	2617.0	1
HCC1806 CHEMBL1075457	IC50	5.57	5.57	2680.0	1
MDA-MB-231 CHEMBL400	IC50	5.48	5.48	3280.0	1
BJ CHEMBL614358	EC50	5.4	5.3325	3942.0	4
Heat shock factor protein 1 CHEMBL5313	EC50	5.34	5.34	4558.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.33	4.8833	4640.0	3
MCF7 CHEMBL387	IC50	5.26	5.26	5500.0	1
Unchecked CHEMBL612545	EC50	5.24	5.085	5697.0	2
Beta Lactamase CHEMBL1293246	IC50	5.17	5.17	6759.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.14	5.14	7170.0	1
Kappa-type opioid receptor CHEMBL237	IC50	4.93	4.93	11800.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.77	4.77	16820.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.61	4.61	24783.6	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.57	4.57	27000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	220.0	nM	6.66	Cytotoxicity in HL-60 (human leukemia) cell line.	9986711
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	331.0	nM	6.48	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
CHO	IC50	=	629.47	nM	6.2	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
SCLC	IC50	=	1000.0	nM	6.0	Cytotoxicity in SCLC (human lung carcinoma) cell line.	9986711
Hs-578T	IC50	=	1630.0	nM	5.79	Antiproliferative activity against human Hs-578T cells assessed as inhibition of...	38458106
Unchecked	IC50	=	1650.0	nM	5.78	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Sphingosine 1-phosphate receptor 4	IC50	=	2016.0	nM	5.7	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Toll-like receptor 9	IC50	=	2617.0	nM	5.58	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
HCC1806	IC50	=	2680.0	nM	5.57	Antiproliferative activity against human HCC1806 cells assessed as inhibition of...	38458106
MDA-MB-231	IC50	=	3280.0	nM	5.48	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38458106
BJ	EC50	=	3942.0	nM	5.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	3960.0	nM	5.4	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	4030.0	nM	5.39	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
BJ	EC50	=	4490.0	nM	5.35	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Heat shock factor protein 1	EC50	=	4558.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	4640.0	nM	5.33	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
BJ	EC50	=	5054.0	nM	5.3	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	5296.0	nM	5.28	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
MCF7	IC50	=	5500.0	nM	5.26	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	38458106
Unchecked	EC50	=	5697.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Literature References

PubMed	DOI	Target Context	# Activities
9986711	10.1021/jm9804679	HL-60	1
9986711	10.1021/jm9804679	SCLC	1
9986711	10.1021/jm9804679	DNA topoisomerase II	1
9986711	10.1021/jm9804679	NCI	1
30996770	10.1021/acsmedchemlett.8b00333	G-protein coupled receptor 55	1
38458106	10.1016/j.ejmech.2024.116249	HCC1806	1
38458106	10.1016/j.ejmech.2024.116249	MDA-MB-231	1
38458106	10.1016/j.ejmech.2024.116249	Hs-578T	1
38458106	10.1016/j.ejmech.2024.116249	MCF7	1

Data from ChEMBL 36 via Core Engine