Compound Detail

CHEMBL5556385

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CN(C)CCNC=C1C(=O)CC(c2c(Cl)c(Cl)cc3[nH]ccc23)CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5556385
Phase	Preclinical
Structure Type	MOL
InChI Key	PZZMLUYOSFDDHG-RAXLEYEMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.3

MW (Da)

3.53

ALogP

HBA

HBD

65.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H21Cl2N3O2
MW	394.30
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-0.49

Activity Summary

IC50 10 meas. best 8.12

Ki 1 meas. best 5.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514	IC50	8.12	7.598	7.6	5
Microtubule-associated proteins 1A/1B light chain 3A CHEMBL4879518	IC50	7.48	7.48	32.8	1
Gamma-aminobutyric acid receptor-associated protein-like 2 CHEMBL4879445	IC50	6.07	6.07	860.0	1
Gamma-aminobutyric acid receptor-associated protein-like 1 CHEMBL4879515	IC50	5.46	5.46	3430.0	1
Gamma-aminobutyric acid receptor-associated protein CHEMBL4879423	IC50	5.35	5.35	4440.0	1
Microtubule-associated proteins 1A/1B light chain 3C CHEMBL4879505	IC50	5.34	5.34	4520.0	1
Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514	Ki	5.04	5.04	9070.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Microtubule-associated proteins 1A/1B light chain 3B	IC50	=	7.6	nM	8.12	Inhibition of GST-tagged LC3B (unknown origin) using biotin-labeled LBP2 as subs...	39010658
Microtubule-associated proteins 1A/1B light chain 3B	IC50	=	17.4	nM	7.76	Inhibition of GST-tagged wild type LC3B (unknown origin) using biotin-labeled LB...	39010658
Microtubule-associated proteins 1A/1B light chain 3B	IC50	=	17.4	nM	7.76	Inhibition of LC3B (unknown origin) by Alphascreen assay	39010658
Microtubule-associated proteins 1A/1B light chain 3A	IC50	=	32.8	nM	7.48	Inhibition of LC3A (unknown origin) by Alphascreen assay	39010658
Microtubule-associated proteins 1A/1B light chain 3B	IC50	=	56.46	nM	7.25	Inhibition of GST-tagged LC3B K49R mutant (unknown origin) using biotin-labeled ...	39010658
Microtubule-associated proteins 1A/1B light chain 3B	IC50	=	80.0	nM	7.1	Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by...	39010658
Gamma-aminobutyric acid receptor-associated protein-like 2	IC50	=	860.0	nM	6.07	Inhibition of GABARAPL2 (unknown origin) by Alphascreen assay	39010658
Gamma-aminobutyric acid receptor-associated protein-like 1	IC50	=	3430.0	nM	5.46	Inhibition of GABARAPL1 (unknown origin) by Alphascreen assay	39010658
Gamma-aminobutyric acid receptor-associated protein	IC50	=	4440.0	nM	5.35	Inhibition of GABARAP (unknown origin) by Alphascreen assay	39010658
Microtubule-associated proteins 1A/1B light chain 3C	IC50	=	4520.0	nM	5.34	Inhibition of LC3C (unknown origin) by Alphascreen assay	39010658
Microtubule-associated proteins 1A/1B light chain 3B	Ki	=	9070.0	nM	5.04	Binding affinity to N-terminal GST-tagged LC3B (unknown origin) assessed as inhi...	39010658

Literature References

PubMed	DOI	Target Context	# Activities
39010658	10.1021/acs.jmedchem.4c00898	Microtubule-associated proteins 1A/1B light chain 3B	12
39010658	10.1021/acs.jmedchem.4c00898	Unchecked	8
39010658	10.1021/acs.jmedchem.4c00898	HeLa	7
39010658	10.1021/acs.jmedchem.4c00898	Gamma-aminobutyric acid receptor-associated protein	2
39010658	10.1021/acs.jmedchem.4c00898	Microtubule-associated proteins 1A/1B light chain 3A	1
39010658	10.1021/acs.jmedchem.4c00898	Microtubule-associated proteins 1A/1B light chain 3C	1
39010658	10.1021/acs.jmedchem.4c00898	Gamma-aminobutyric acid receptor-associated protein-like 1	1
39010658	10.1021/acs.jmedchem.4c00898	Gamma-aminobutyric acid receptor-associated protein-like 2	1
39010658	10.1021/acs.jmedchem.4c00898	Microtubule-associated protein 1 light chain 3 alpha/Sequestosome-1	1
39010658	10.1021/acs.jmedchem.4c00898	Microtubule-associated protein 1 light chain 3 beta/Sequestosome-1	1
39010658	10.1021/acs.jmedchem.4c00898	Microtubule-associated protein 1 light chain 3 gamma/Sequestosome-1	1
39010658	10.1021/acs.jmedchem.4c00898	HEK-293T	1

Data from ChEMBL 36 via Core Engine