Compound Detail

CHEMBL365059

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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL365059
Phase	Preclinical
Structure Type	BOTH
InChI Key	JHPFUTHPFNABKY-YTFOTSKYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

-0.52

ALogP

HBA

HBD

147.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.73

IC50 3 meas. best 6.0

EC50 2 meas. best 6.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	Ki	6.73	6.73	188.0	1
Baculoviral IAP repeat-containing protein 3 CHEMBL5335	Ki	6.48	6.48	328.0	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	Ki	6.24	5.9767	580.0	3
E3 ubiquitin-protein ligase XIAP CHEMBL4198	EC50	6.11	6.11	780.0	1
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	IC50	6.0	6.0	999.0	1
Baculoviral IAP repeat-containing protein 3 CHEMBL5335	IC50	5.92	5.92	1189.0	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	4.94	4.94	11584.0	1
MDA-MB-231 CHEMBL400	EC50	4.14	4.14	72660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Baculoviral IAP repeat-containing protein 2	Ki	=	188.0	nM	6.73	Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli ...	21443232
Baculoviral IAP repeat-containing protein 3	Ki	=	328.0	nM	6.48	Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli ...	21443232
E3 ubiquitin-protein ligase XIAP	Ki	=	580.0	nM	6.24	Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluoresce...	15293984
E3 ubiquitin-protein ligase XIAP	Ki	=	580.0	nM	6.24	Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expres...	18954041
E3 ubiquitin-protein ligase XIAP	EC50	=	780.0	nM	6.11	Antagonist activity at human recombinant XIAP BIR3 protein assessed as restorati...	18954041
Baculoviral IAP repeat-containing protein 2	IC50	=	999.0	nM	6.0	Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli ...	21443232
Baculoviral IAP repeat-containing protein 3	IC50	=	1189.0	nM	5.92	Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli ...	21443232
E3 ubiquitin-protein ligase XIAP	Ki	=	3535.0	nM	5.45	Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli B...	21443232
E3 ubiquitin-protein ligase XIAP	IC50	=	11584.0	nM	4.94	Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli B...	21443232
MDA-MB-231	EC50	=	72660.0	nM	4.14	Induction of apoptosis in serum starved human MDA-MB-231 cells assessed as caspa...	24986663

PubMed	DOI	Target Context	# Activities
24986663	10.1016/j.bmcl.2014.05.095	MDA-MB-231	5
18954041	10.1021/jm8006849	E3 ubiquitin-protein ligase XIAP	3
21443232	10.1021/jm101505d	E3 ubiquitin-protein ligase XIAP	2
21443232	10.1021/jm101505d	Baculoviral IAP repeat-containing protein 2	2
21443232	10.1021/jm101505d	Baculoviral IAP repeat-containing protein 3	2
15293984	10.1021/jm0499108	E3 ubiquitin-protein ligase XIAP	1

Data from ChEMBL 36 via Core Engine