Compound Detail

CHEMBL205742

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CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL205742
Phase	Preclinical
Structure Type	MOL
InChI Key	JOFQERPJMGKMMX-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

2.76

ALogP

HBA

HBD

97.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 9 meas. best 8.49

Ki 4 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.49	8.49	3.2	1
PBMC CHEMBL613107	IC50	8.49	8.49	3.2	1
Monocarboxylate transporter 1 CHEMBL4360	Ki	8.48	8.1575	3.3	4
T-cell CHEMBL614309	IC50	8.34	8.0967	4.6	3
Cytochrome P450 2C9 CHEMBL3397	IC50	4.8	4.8	16000.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	4.8	4.8	16000.0	2

Parameter	Value	Units	Species
CL	6.0	uL.min-1.(10^6cells)-1	Homo sapiens
CL	23.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	5.7	uL.min-1.(10^6cells)-1	Homo sapiens
CL	39.0	mL.min-1.g-1	Homo sapiens
Fu	0.36	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	IC50	=	3.236	nM	8.49	Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono...	16370372
NON-PROTEIN TARGET	IC50	=	3.236	nM	8.49	Antiproliferative activity against human T cells assessed as inhibition of PMA-i...	16370372
Monocarboxylate transporter 1	Ki	=	3.311	nM	8.48	Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3...	16370372
T-cell	IC50	=	4.571	nM	8.34	Increase in intracellular lactate production in PMA-ionomycin stimulated human T...	16370372
Monocarboxylate transporter 1	Ki	=	4.8	nM	8.32	Binding affinity to MCT1 by SPA	16455256
Monocarboxylate transporter 1	Ki	=	4.8	nM	8.32	Binding affinity to MCT1	17228867
T-cell	IC50	=	9.772	nM	8.01	Inhibition of DNA synthesis in PMA-ionomycin stimulated human T cells after 4 hr...	16370372
T-cell	IC50	=	11.48	nM	7.94	Reduction in extracellular lactate production in PMA-ionomycin stimulated human ...	16370372
Monocarboxylate transporter 1	Ki	=	30.9	nM	7.51	Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3...	16370372
Cytochrome P450 2C9	IC50	=	16000.0	nM	4.8	Inhibition of CYP2C9	16455256
Cytochrome P450 3A4	IC50	=	16000.0	nM	4.8	Inhibition of CYP3A4	16455256
Cytochrome P450 2C9	IC50	=	16000.0	nM	4.8	Inhibition of CYP2C9	17228867
Cytochrome P450 3A4	IC50	=	16000.0	nM	4.8	Inhibition of CYP3A4	17228867

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	ADMET	3
16370372	10.1038/nchembio744	T-cell	3
16455256	10.1016/j.bmcl.2006.01.024	No relevant target	2
16370372	10.1038/nchembio744	Monocarboxylate transporter 1	2
17228867	10.1021/jm060995h	No relevant target	2
17228867	10.1021/jm060995h	ADMET	2
17228867	10.1021/jm060995h	Cytochrome P450 3A4	1
-	10.6019/CHEMBL3301361	No relevant target	1
16370372	10.1038/nchembio744	NON-PROTEIN TARGET	1
16370372	10.1038/nchembio744	PBMC	1
16455256	10.1016/j.bmcl.2006.01.024	Hepatocyte	1
17228867	10.1021/jm060995h	Cytochrome P450 2C9	1
17228867	10.1021/jm060995h	Monocarboxylate transporter 1	1
16455256	10.1016/j.bmcl.2006.01.024	Cytochrome P450 3A4	1
16455256	10.1016/j.bmcl.2006.01.024	Monocarboxylate transporter 1	1
16455256	10.1016/j.bmcl.2006.01.024	Plasma	1
16455256	10.1016/j.bmcl.2006.01.024	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine