Compound Detail

CHEMBL5435819

Enter ChEMBL ID:

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

COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5435819
Phase	Preclinical
Structure Type	MOL
InChI Key	HFGUPJNHEPCEHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.4

MW (Da)

4.73

ALogP

HBA

HBD

92.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.7	8.7	2.0	1
KU812 cell line CHEMBL613997	IC50	8.28	8.28	5.2	1
MEG-01 CHEMBL2366084	IC50	7.6	7.6	25.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	7.33	7.33	47.0	1
SUP-B15 CHEMBL4296498	IC50	6.39	6.39	410.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.47	5.47	3410.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.12	5.12	7600.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.88	4.88	13300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.61	4.61	24700.0	1

Parameter	Value	Units	Species
AUC	11519.0	ng.hr.mL-1	Mus musculus
CL	185.0	mL.min-1.g-1	Rattus norvegicus
CL	228.0	mL.min-1.g-1	Homo sapiens
CL	52.5	mL.min-1.kg-1	Mus musculus
Cmax	2929.96	nM	Mus musculus
F	71.1	%	Mus musculus
Fu	0.028	-	Mus musculus
Fu	0.065	-	Rattus norvegicus
Fu	0.05	-	Homo sapiens
T1/2	0.1017	hr	Homo sapiens
T1/2	0.1267	hr	Rattus norvegicus
T1/2	0.6733	hr	Homo sapiens
T1/2	0.13	hr	Rattus norvegicus
T1/2	0.385	hr	Mus musculus
T1/2	2.18	hr	Mus musculus
T1/2	2.47	hr	Mus musculus
Tmax	1.17	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2.0	nM	8.7	Inhibition of human wild type c-Src by radiometric assay	38116407
KU812 cell line	IC50	=	5.2	nM	8.28	Antiproliferative activity against human KU812 cell line assessed as cell growth...	38116407
MEG-01	IC50	=	25.0	nM	7.6	Antiproliferative activity against human MEG-01 cells assessed as cell growth in...	38116407
Bcr/Abl fusion protein	IC50	=	47.0	nM	7.33	Inhibition of human BCR-ABL1 T315I mutant by radiometric assay	38116407
SUP-B15	IC50	=	410.0	nM	6.39	Antiproliferative activity against human SUP-B15 cells assessed as cell growth i...	38116407
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3410.0	nM	5.47	Inhibition of hERG stably expressed in HEK293 cells by patch clamp assay	38116407
Cytochrome P450 2D6	IC50	=	7600.0	nM	5.12	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	38116407
Cytochrome P450 2C9	IC50	=	13300.0	nM	4.88	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc...	38116407
Cytochrome P450 3A4	IC50	=	24700.0	nM	4.61	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu...	38116407

PubMed	DOI	Target Context	# Activities
38116407	10.1021/acsmedchemlett.3c00479	ADMET	33
38116407	10.1021/acsmedchemlett.3c00479	Bcr/Abl fusion protein	6
38116407	10.1021/acsmedchemlett.3c00479	Voltage-gated inwardly rectifying potassium channel KCNH2	3
38116407	10.1021/acsmedchemlett.3c00479	No relevant target	2
38116407	10.1021/acsmedchemlett.3c00479	Cytochrome P450 2D6	2
38116407	10.1021/acsmedchemlett.3c00479	Proto-oncogene tyrosine-protein kinase Src	1
38116407	10.1021/acsmedchemlett.3c00479	Cytochrome P450 3A4	1
38116407	10.1021/acsmedchemlett.3c00479	Cytochrome P450 2C9	1
38116407	10.1021/acsmedchemlett.3c00479	Cytochrome P450 1A2	1
38116407	10.1021/acsmedchemlett.3c00479	KU812 cell line	1
38116407	10.1021/acsmedchemlett.3c00479	MEG-01	1
38116407	10.1021/acsmedchemlett.3c00479	SUP-B15	1
38116407	10.1021/acsmedchemlett.3c00479	MOLT-4	1

Data from ChEMBL 36 via Core Engine