Compound Detail

CHEMBL4790235

Enter ChEMBL ID:

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

O=C1/C(=N\Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4790235
Phase	Preclinical
Structure Type	MOL
InChI Key	KYVZVVOQWWCVPP-MOHJPFBDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

4.49

ALogP

HBA

HBD

82.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.61

EC50 1 meas. best 6.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptosis regulator BAX CHEMBL5318	IC50	6.61	6.605	247.0	2
Apoptosis regulator BAX CHEMBL5318	EC50	6.56	6.56	278.1	1
HeLa CHEMBL399	IC50	6.09	5.515	810.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.57	5.57	2690.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.72	4.72	19200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.53	4.53	29500.0	1
L02 CHEMBL4296457	IC50	4.27	4.27	54200.0	1

Parameter	Value	Units	Species
CL	0.0213	mL.min-1.kg-1	Homo sapiens
CL	0.0192	mL.min-1.kg-1	Homo sapiens
CL	0.0158	mL.min-1.kg-1	Mus musculus
CL	0.0626	mL.min-1.kg-1	Mus musculus
T1/2	1.083	hr	Homo sapiens
T1/2	1.46	hr	Mus musculus
T1/2	4.818	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptosis regulator BAX	IC50	=	247.0	nM	6.61	Displacement of FITC-labeled BIM SAHBA2 from human full length BAX trigger site ...	36680883
Apoptosis regulator BAX	IC50	=	250.0	nM	6.6	Activation of BAX (unknown origin)	33021789
Apoptosis regulator BAX	EC50	=	278.1	nM	6.56	Binding affinity to recombinant human full length His-tagged BAX expressed in Es...	33021789
HeLa	IC50	=	810.0	nM	6.09	Synergistic antiproliferative activity against human HeLa cells assessed as asse...	33021789
Cytochrome P450 2C9	IC50	=	2690.0	nM	5.57	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre...	36680883
HeLa	IC50	=	11470.0	nM	4.94	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	33021789
Cytochrome P450 1A2	IC50	=	19200.0	nM	4.72	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre...	36680883
Cytochrome P450 3A4	IC50	=	29500.0	nM	4.53	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prew...	36680883
L02	IC50	=	54200.0	nM	4.27	Cytotoxicity against human L02 cells assessed as reduction in cell viability aft...	33021789

PubMed	DOI	Target Context	# Activities
36680883	10.1016/j.ejmech.2022.115076	A549	24
36680883	10.1016/j.ejmech.2022.115076	ADMET	16
33021789	10.1021/acs.jmedchem.0c01454	HeLa	7
33021789	10.1021/acs.jmedchem.0c01454	Apoptosis regulator BAX	2
36680883	10.1016/j.ejmech.2022.115076	PC-3	1
36680883	10.1016/j.ejmech.2022.115076	Apoptosis regulator BAX	1
36680883	10.1016/j.ejmech.2022.115076	Cytochrome P450 1A2	1
33021789	10.1021/acs.jmedchem.0c01454	L02	1
36680883	10.1016/j.ejmech.2022.115076	THP-1	1
36680883	10.1016/j.ejmech.2022.115076	MV4-11	1
36680883	10.1016/j.ejmech.2022.115076	K562	1
36680883	10.1016/j.ejmech.2022.115076	MDA-MB-231	1
36680883	10.1016/j.ejmech.2022.115076	NCI-H1581	1
33021789	10.1021/acs.jmedchem.0c01454	Histone deacetylase 2	1
36680883	10.1016/j.ejmech.2022.115076	HCT-116	1
33021789	10.1021/acs.jmedchem.0c01454	Histone deacetylase 8	1
33021789	10.1021/acs.jmedchem.0c01454	Histone deacetylase	1
33021789	10.1021/acs.jmedchem.0c01454	Apoptosis regulator Bcl-2	1
33021789	10.1021/acs.jmedchem.0c01454	Induced myeloid leukemia cell differentiation protein Mcl-1	1
33021789	10.1021/acs.jmedchem.0c01454	Bcl-2-like protein 1	1

Data from ChEMBL 36 via Core Engine