Compound Detail

CHEMBL3647424

Enter ChEMBL ID:

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

CCOC(=O)CNC(=O)NCc1ccc(N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3647424
Phase	Preclinical
Structure Type	MOL
InChI Key	UCMPTJMHPJQEED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.3

MW (Da)

0.63

ALogP

HBA

HBD

93.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.21

Ki 3 meas. best 5.54

Kd 1 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657	Ki	5.54	5.385	2900.0	2
Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657	IC50	5.21	5.21	6200.0	1
Peptidyl-prolyl cis-trans isomerase B CHEMBL2075	IC50	5.21	5.21	6100.0	2
Unchecked CHEMBL612545	IC50	5.21	5.21	6200.0	1
Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657	Kd	5.0	5.0	10000.0	1
Peptidyl-prolyl cis-trans isomerase A CHEMBL1949	IC50	4.88	4.88	13100.0	1
Peptidyl-prolyl cis-trans isomerase A CHEMBL1949	Ki	4.78	4.78	16800.0	1
Peptidyl-prolyl cis-trans isomerase G CHEMBL3707467	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peptidyl-prolyl cis-trans isomerase D	Ki	=	2900.0	nM	5.54	Inhibition of Cyclophilin D (unknown origin) activity in absence of detergent	26950392
Peptidyl-prolyl cis-trans isomerase D	Ki	=	5900.0	nM	5.23	Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins f...	26950392
Peptidyl-prolyl cis-trans isomerase D	IC50	=	6200.0	nM	5.21	Enzymatic Assay: Cyclophilin PPlase activity was measured at 20 C. by using the ...	-
Peptidyl-prolyl cis-trans isomerase B	IC50	=	6100.0	nM	5.21	Enzymatic Assay: Cyclophilin PPlase activity was measured at 20 C. by using the ...	-
Peptidyl-prolyl cis-trans isomerase B	IC50	=	6100.0	nM	5.21	Inhibition of C-terminal His6-tagged CypB (unknown origin) expressed in Escheric...	32539387
Unchecked	IC50	=	6200.0	nM	5.21	Inhibition of C-terminal His6-tagged human CypD K133I mutant expressed in Escher...	32539387
Peptidyl-prolyl cis-trans isomerase D	Kd	=	10000.0	nM	5.0	Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calor...	26950392
Peptidyl-prolyl cis-trans isomerase A	IC50	=	13100.0	nM	4.88	Inhibition of C-terminal His6-tagged CypA (unknown origin) expressed in Escheric...	32539387
Peptidyl-prolyl cis-trans isomerase G	IC50	=	16800.0	nM	4.78	Enzymatic Assay: Cyclophilin PPlase activity was measured at 20 C. by using the ...	-
Peptidyl-prolyl cis-trans isomerase A	Ki	=	16800.0	nM	4.78	Inhibition of Cyclophilin A (unknown origin)	31188592

PubMed	DOI	Target Context	# Activities
26950392	10.1021/acs.jmedchem.5b01801	Peptidyl-prolyl cis-trans isomerase D	3
26950392	10.1021/acs.jmedchem.5b01801	Unchecked	2
26950392	10.1021/acs.jmedchem.5b01801	ADMET	1
31188592	10.1021/acs.jmedchem.8b01732	Peptidyl-prolyl cis-trans isomerase A	1
32539387	10.1021/acs.jmedchem.0c00242	Peptidyl-prolyl cis-trans isomerase A	1
32539387	10.1021/acs.jmedchem.0c00242	Peptidyl-prolyl cis-trans isomerase B	1
32539387	10.1021/acs.jmedchem.0c00242	Unchecked	1

Data from ChEMBL 36 via Core Engine