Compound Detail

CHEMBL5564005

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CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5564005
Phase	Preclinical
Structure Type	MOL
InChI Key	BENCTWHWLWHQNK-YSFOXDICSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1895.1

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C93H111N19O23S
MW	1895.09

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Methylcytosine dioxygenase TET1 CHEMBL4523402	IC50	5.51	5.51	3090.3	1
Methylcytosine dioxygenase TET3 CHEMBL4879414	IC50	4.96	4.96	10964.8	1
Methylcytosine dioxygenase TET2 CHEMBL4523344	IC50	4.38	4.38	41686.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Methylcytosine dioxygenase TET1	IC50	=	3090.3	nM	5.51	Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (...	38262305
Methylcytosine dioxygenase TET3	IC50	=	10964.78	nM	4.96	Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) e...	38262305
Methylcytosine dioxygenase TET2	IC50	=	41686.94	nM	4.38	Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId...	38262305

Literature References

PubMed	DOI	Target Context	# Activities
38262305	10.1016/j.bmc.2024.117597	Methylcytosine dioxygenase TET1	2
38262305	10.1016/j.bmc.2024.117597	Methylcytosine dioxygenase TET2	2
38262305	10.1016/j.bmc.2024.117597	Methylcytosine dioxygenase TET3	2

Data from ChEMBL 36 via Core Engine