Compound Detail

CHEMBL366927

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CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL366927
Phase	Preclinical
Structure Type	MOL
InChI Key	KHVUJWBFJSFHTC-UHFFFAOYSA-N
Parent Compound	CHEMBL1184755
Active Moiety	CHEMBL1184755

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

575.7

MW (Da)

2.84

ALogP

HBA

HBD

172.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H46ClN7O6
MW	612.17
Aromatic Rings	2
Heavy Atoms	41
NP-Likeness	-0.86

Activity Summary

IC50 12 meas. best 10.68

Ki 1 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT2 CHEMBL614205	IC50	10.68	10.68	0.0	1
Caspase-3 CHEMBL2334	Ki	8.3	8.3	5.0	1
Caspase-7 CHEMBL3468	IC50	7.89	7.89	13.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.3	6.61	50.0	2
Caspase-1 CHEMBL4801	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	7.3	7.175	50.0	2
Caspase-5 CHEMBL3131	IC50	6.7	6.7	200.0	1
Caspase-4 CHEMBL2226	IC50	6.52	6.52	300.0	1
Caspase-6 CHEMBL3308	IC50	5.77	5.77	1700.0	1
Caspase-8 CHEMBL3776	IC50	5.68	5.68	2100.0	1
Caspase-10 CHEMBL5037	IC50	4.75	4.75	17700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT2	IC50	=	0.021	nM	10.68	Inhibitory concentration against camptothecin induced apoptosis in neuronal prec...	15686936
Caspase-3	Ki	=	5.0	nM	8.3	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
Caspase-7	IC50	=	13.0	nM	7.89	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-1	IC50	=	50.0	nM	7.3	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936
Unchecked	IC50	=	50.0	nM	7.3	Inhibitory concentration against etoposide induced apoptosis in mice cerebellar ...	15686936
NON-PROTEIN TARGET	IC50	=	50.0	nM	7.3	Inhibitory concentration against cycloheximide induced cell death in human white...	15686936
Unchecked	IC50	=	90.0	nM	7.05	Inhibitory concentration against etoposide induced apoptosis in rat cortical neu...	15686936
Caspase-5	IC50	=	200.0	nM	6.7	Inhibitory concentration against human caspase-5 in neuronal precursor (NT2) cel...	15686936
Caspase-4	IC50	=	300.0	nM	6.52	Inhibitory concentration against human caspase-4 in neuronal precursor (NT2) cel...	15686936
NON-PROTEIN TARGET	IC50	=	1200.0	nM	5.92	Inhibitory concentration against cycloheximide induced cell death in human white...	15686936
Caspase-6	IC50	=	1700.0	nM	5.77	Inhibitory concentration against caspase-6 in neuronal precursor (NT2) cells	15686936
Caspase-8	IC50	=	2100.0	nM	5.68	Inhibitory concentration against recombinant human caspase-8 in neuronal precurs...	15686936
Caspase-10	IC50	=	17700.0	nM	4.75	Inhibitory concentration against caspase-10 in neuronal precursor (NT2) cells	15686936

Literature References

PubMed	DOI	Target Context	# Activities
15686936	10.1016/j.bmcl.2004.12.006	Unchecked	2
15686936	10.1016/j.bmcl.2004.12.006	NON-PROTEIN TARGET	2
15686936	10.1016/j.bmcl.2004.12.006	Caspase-1	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-10	1
15686936	10.1016/j.bmcl.2004.12.006	NT2	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-2	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-3	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-4	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-5	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-6	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-7	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-8	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-9	1

Data from ChEMBL 36 via Core Engine