Compound Detail

CHEMBL3321809

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Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3321809
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHMCGBRGDVCXLS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

2.27

ALogP

HBA

HBD

120.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.27

Kd 1 meas. best 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ephrin type-B receptor 4 CHEMBL5147	IC50	8.27	8.27	5.4	1
Ephrin type-B receptor 3 CHEMBL4901	IC50	8.15	8.15	7.0	1
Ephrin type-A receptor 3 CHEMBL4954	Kd	8.07	8.07	8.6	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	IC50	7.17	7.17	68.0	1
CREB-binding protein CHEMBL5747	IC50	6.52	6.52	300.0	1
HUVEC CHEMBL613979	IC50	5.82	5.82	1500.0	1
Wee1-like protein kinase CHEMBL5491	IC50	5.43	5.43	3700.0	1

Parameter	Value	Units	Species
AUC	392.0	ng.hr.mL-1	Mus musculus
AUC	493.0	ng.hr.mL-1	Mus musculus
AUC	39.0	ng.hr.mL-1	Mus musculus
AUC	493.0	ng.hr.mL-1	Mus musculus
CL	42.0	mL.min-1.kg-1	Mus musculus
CL	42.0	mL.min-1.kg-1	Mus musculus
F	25.0	%	Mus musculus
F	25.0	%	Mus musculus
T1/2	1.7	hr	Mus musculus
T1/2	1.7	hr	Mus musculus
T1/2	1.7	hr	Mus musculus
T1/2	1.7	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ephrin type-B receptor 4	IC50	=	5.4	nM	8.27	Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpresse...	25076195
Ephrin type-B receptor 3	IC50	=	7.0	nM	8.15	Inhibition of full length Nano-luc fused EPHB3 in human HEK-293T cells incubated...	35880755
Ephrin type-A receptor 3	Kd	=	8.58	nM	8.07	Binding affinity to EphA3 (unknown origin) by surface plasmon resonance	25076195
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	68.0	nM	7.17	Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed...	35880755
CREB-binding protein	IC50	=	300.0	nM	6.52	Inhibition of CREBBP (unknown origin) by TR-FRET assay	38628791
HUVEC	IC50	=	1500.0	nM	5.82	Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-A-induced angiog...	26907157
Wee1-like protein kinase	IC50	=	3700.0	nM	5.43	Inhibition of WEE1 (unknown origin)	35880755

PubMed	DOI	Target Context	# Activities
26907157	10.1016/j.ejmech.2016.01.057	Mus musculus	8
25076195	10.1021/jm5009242	Mus musculus	8
25076195	10.1021/jm5009242	NON-PROTEIN TARGET	6
25076195	10.1021/jm5009242	MDA-MB-231	2
35880755	10.1021/acs.jmedchem.2c00552	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	2
25076195	10.1021/jm5009242	Ephrin type-A receptor 3	2
25076195	10.1021/jm5009242	Ephrin type-B receptor 4	2
25076195	10.1021/jm5009242	Mast/stem cell growth factor receptor Kit	1
25076195	10.1021/jm5009242	Tyrosine-protein kinase Lck	1
25076195	10.1021/jm5009242	Proto-oncogene tyrosine-protein kinase Src	1
25076195	10.1021/jm5009242	Tyrosine-protein kinase Yes	1
25076195	10.1021/jm5009242	Epithelial discoidin domain-containing receptor 1	1
25076195	10.1021/jm5009242	K562	1
25076195	10.1021/jm5009242	A498	1
25076195	10.1021/jm5009242	HT-29	1
25076195	10.1021/jm5009242	KM12	1
25076195	10.1021/jm5009242	Serine/threonine-protein kinase B-raf	1
25076195	10.1021/jm5009242	DU-145	1
38628791	10.1021/acsmedchemlett.4c00093	CREB-binding protein	1
25076195	10.1021/jm5009242	Tyrosine-protein kinase ABL2	1

Data from ChEMBL 36 via Core Engine