Compound Detail

CHEMBL171632

Enter ChEMBL ID:

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

CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL171632
Phase	Preclinical
Structure Type	MOL
InChI Key	XQJQZTOXHGIQCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

2.29

ALogP

HBA

HBD

74.6

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.89

EC50 1 meas. best 6.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.53	6.53	297.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	5.89	5.89	1273.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.86	5.86	1380.0	1
Unchecked CHEMBL612545	IC50	5.74	5.2467	1835.0	3
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.24	5.24	5700.0	2
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	4.25	4.25	55804.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	297.0	nM	6.53	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	1273.0	nM	5.89	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Apoptotic protease-activating factor 1	IC50	=	1380.0	nM	5.86	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	1835.0	nM	5.74	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	4310.0	nM	5.37	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	5701.64	nM	5.24	Non-competitive reversible inhibition of human PTP1B	-
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	5700.0	nM	5.24	Non-competitive reversible inhibition of human PTP1B	-
Unchecked	IC50	=	23490.0	nM	4.63	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	55804.0	nM	4.25	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-013-0797-8	Tyrosine-protein phosphatase non-receptor type 1	2
15012988	10.1016/j.bmcl.2003.12.014	Unchecked	1

Data from ChEMBL 36 via Core Engine