Compound Detail

CHEMBL1301700

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1301700
Phase	Preclinical
Structure Type	MOL
InChI Key	DUDITNSSGPGFJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.8

MW (Da)

4.27

ALogP

HBA

HBD

51.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 6.22

IC50 2 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.22	5.84	608.0	4
Protein RecA CHEMBL1741171	EC50	5.95	5.95	1130.0	1
Unchecked CHEMBL612545	EC50	5.71	5.2467	1945.0	3
3C-like protease CHEMBL1293307	IC50	5.55	5.55	2796.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.52	5.52	3041.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.66	4.66	21900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	608.0	nM	6.22	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
BJ	EC50	=	625.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Protein RecA	EC50	=	1130.0	nM	5.95	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	1945.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2563.0	nM	5.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
3C-like protease	IC50	=	2796.0	nM	5.55	PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin...	-
Heat shock factor protein 1	EC50	=	3041.0	nM	5.52	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
BJ	EC50	=	4467.0	nM	5.35	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	8457.0	nM	5.07	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	10996.0	nM	4.96	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	21900.0	nM	4.66	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-

Data from ChEMBL 36 via Core Engine