Compound Detail

CHEMBL1381264

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CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1381264
Phase	Preclinical
Structure Type	MOL
InChI Key	FOUCUCMUTILNFC-ZJMWYTODSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

3.18

ALogP

HBA

HBD

129.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.4	5.4	3959.2	1
72 kDa type IV collagenase CHEMBL333	IC50	5.35	5.35	4490.0	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.24	5.24	5710.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.92	4.92	12000.0	1
Aminopeptidase N CHEMBL4117	IC50	4.62	4.62	24170.0	1
Prothrombin CHEMBL4471	IC50	4.54	4.54	28500.0	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.31	4.31	49400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	3959.22	nM	5.4	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
72 kDa type IV collagenase	IC50	=	4490.0	nM	5.35	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	5710.0	nM	5.24	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	12000.0	nM	4.92	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Aminopeptidase N	IC50	=	24170.0	nM	4.62	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Prothrombin	IC50	=	28500.0	nM	4.54	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Bifunctional protein GlmU	IC50	=	49400.0	nM	4.31	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-

Data from ChEMBL 36 via Core Engine