Compound Detail

CHEMBL5191392

Enter ChEMBL ID:

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

O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5191392
Phase	Preclinical
Structure Type	MOL
InChI Key	MXNHOWULPTWEIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.4

MW (Da)

3.72

ALogP

HBA

HBD

41.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.4

Kd 2 meas. best 6.75

EC50 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.4	7.4	40.0	1
HT-29 CHEMBL384	IC50	7.3	7.3	50.0	1
SW-620 CHEMBL612262	IC50	7.22	7.22	60.0	1
SW480 CHEMBL612544	IC50	7.16	7.16	70.0	1
DLD-1 CHEMBL614285	IC50	7.1	7.1	80.0	1
HCT-15 CHEMBL612263	IC50	7.0	7.0	100.0	1
ATP-dependent Clp protease proteolytic subunit, mitochondrial CHEMBL4523305	Kd	6.75	6.75	180.0	1
ATP-dependent Clp protease proteolytic subunit, mitochondrial CHEMBL4523305	EC50	6.7	6.7	200.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.31	5.31	4910.0	1
Unchecked CHEMBL612545	Kd	4.8	4.8	15810.0	1

Parameter	Value	Units	Species
CL	134.3	mL.min-1.kg-1	Homo sapiens
CL	154.5	mL.min-1.kg-1	Rattus norvegicus
T1/2	13.0	hr	Homo sapiens
T1/2	16.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	40.0	nM	7.4	Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by C...	35609303
HT-29	IC50	=	50.0	nM	7.3	Antiproliferative activity against human HT-29 cells incubated for 48 hrs by CCK...	35609303
SW-620	IC50	=	60.0	nM	7.22	Antiproliferative activity against human SW-620 cells incubated for 48 hrs by CC...	35609303
SW480	IC50	=	70.0	nM	7.16	Antiproliferative activity against human SW480 cells incubated for 48 hrs by CCK...	35609303
DLD-1	IC50	=	80.0	nM	7.1	Antiproliferative activity against human DLD-1 cells incubated for 48 hrs by CCK...	35609303
HCT-15	IC50	=	100.0	nM	7.0	Antiproliferative activity against human HCT-15 cells incubated for 48 hrs by CC...	35609303
ATP-dependent Clp protease proteolytic subunit, mitochondrial	Kd	=	180.0	nM	6.75	Binding affinity to human CLpP assessed as dissociation constant by ITC method	35609303
ATP-dependent Clp protease proteolytic subunit, mitochondrial	EC50	=	200.0	nM	6.7	Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia ...	35609303
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4910.0	nM	5.31	Inhibition of hERG expressed in HEK293 cells by automated patch clamp assay	35609303
Unchecked	Kd	=	15810.0	nM	4.8	Binding affinity to human CLpP Y138F/Q107A double mutant assessed as dissociatio...	35609303

PubMed	DOI	Target Context	# Activities
35609303	10.1021/acs.jmedchem.1c02071	HCT-116	26
35609303	10.1021/acs.jmedchem.1c02071	ATP-dependent Clp protease proteolytic subunit, mitochondrial	8
35609303	10.1021/acs.jmedchem.1c02071	ADMET	4
35609303	10.1021/acs.jmedchem.1c02071	Unchecked	4
35609303	10.1021/acs.jmedchem.1c02071	No relevant target	2
35609303	10.1021/acs.jmedchem.1c02071	DLD-1	1
35609303	10.1021/acs.jmedchem.1c02071	HCT-15	1
35609303	10.1021/acs.jmedchem.1c02071	SW480	1
35609303	10.1021/acs.jmedchem.1c02071	SW-620	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 2B6	1
35609303	10.1021/acs.jmedchem.1c02071	HT-29	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 1A2	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 2C9	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 2C19	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 3A4	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 2D6	1
35609303	10.1021/acs.jmedchem.1c02071	Cytochrome P450 2C8	1
35609303	10.1021/acs.jmedchem.1c02071	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine