Compound Detail

CHEMBL1976040

ADAVOSERTIB

🧪 Phase II

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🧪 Phase II

C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1976040
Name	ADAVOSERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	BKWJAKQVGHWELA-UHFFFAOYSA-N

Known Names

Adavosertib AZD 1775 Azd-1775 AZD1775 MK-1775 MK1775

Targets

101

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

500.6

MW (Da)

2.89

ALogP

HBA

HBD

104.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product Chemical Probe

USAN Stem	-sertib
USAN Year	2017

Extended Properties

Molecular Formula	C27H32N8O2
MW	500.61
Aromatic Rings	4
Heavy Atoms	37
NP-Likeness	-1.23

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Serine/threonine-protein kinase WEE1 inhibitor	INHIBITOR	Wee1-like protein kinase	✓	✓

Indications

Breast Neoplasms Carcinoma, Non-Small-Cell Lung Carcinoma, Renal Cell Carcinoma, Verrucous Cystadenoma, Serous Fallopian Tube Neoplasms Fallopian Tube Neoplasms Lung Neoplasms Multiple Myeloma Neoplasms Neoplasms Ovarian Neoplasms Ovarian Neoplasms Pancreatic Neoplasms Peritoneal Neoplasms Prostatic Neoplasms, Castration-Resistant Small Cell Lung Carcinoma Squamous Cell Carcinoma of Head and Neck Squamous Cell Carcinoma of Head and Neck Squamous Cell Carcinoma of Head and Neck

Activity Summary

IC50 50 meas. best 9.55

Kd 27 meas. best 8.52

Ki 24 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1299 CHEMBL612255	IC50	9.55	8.265	0.3	2
Wee1-like protein kinase CHEMBL5491	IC50	9.25	7.9781	0.6	16
Serine/threonine-protein kinase PLK1 CHEMBL3024	Kd	8.52	8.52	3.0	1
Wee1-like protein kinase CHEMBL5491	Kd	8.49	8.0933	3.2	3
Wee1-like protein kinase 2 CHEMBL5095	Kd	8.41	7.99	3.9	2
Unchecked CHEMBL612545	Kd	8.12	7.2967	7.5	3
Adenosine kinase CHEMBL3589	Kd	7.89	7.89	13.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	7.82	6.94	15.0	4
Protein cereblon/Serine/threonine-protein kinase WEE1 CHEMBL4630732	IC50	7.76	7.76	17.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	7.58	7.58	26.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.4	6.43	40.0	2
Mitogen-activated protein kinase kinase kinase 4 CHEMBL4853	Kd	7.28	7.28	52.0	1
Unchecked CHEMBL612545	IC50	7.12	6.875	75.0	2
A-427 CHEMBL614515	IC50	7.11	6.8067	78.0	3
MV4-11 CHEMBL613835	IC50	7.02	6.95	95.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	6.96	6.96	110.0	1
NCI-H23 CHEMBL614997	IC50	6.91	6.835	122.0	2
Daoy CHEMBL612519	IC50	6.82	6.82	150.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.7	6.7	199.5	1
A498 CHEMBL614516	IC50	6.67	6.67	215.5	1
MDA-MB-231 CHEMBL400	IC50	6.58	6.58	260.0	1
HEK-293T CHEMBL3706568	IC50	6.54	6.54	290.0	1
Multiple myeloma cancer stem cell CHEMBL4296513	IC50	6.51	6.51	310.0	1
MM1.S CHEMBL4296471	IC50	6.51	6.51	310.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.5	6.5	316.2	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	Kd	6.49	6.165	324.0	2
LoVo CHEMBL614721	IC50	6.48	6.48	328.0	1
Ephrin type-B receptor 6 CHEMBL5836	Kd	6.47	6.47	337.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.4	6.4	398.1	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	6.38	6.38	412.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	6.38	6.38	418.0	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	Ki	6.33	6.275	470.0	2
BT-549 CHEMBL614072	IC50	6.31	6.31	490.0	1
LNCaP CHEMBL612518	IC50	6.3	6.3	500.0	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.3	6.3	501.2	1
SUM149PT CHEMBL4296497	IC50	6.27	6.27	536.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.2	6.2	631.0	1
Protein kinase C theta type CHEMBL3920	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.1	6.1	794.3	1
MOLT-4 CHEMBL614177	IC50	6.1	6.1	800.0	1
Serine/threonine-protein kinase Nek3 CHEMBL5679	Kd	6.08	6.08	837.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.0	6.0	1000.0	1
MCF7 CHEMBL387	IC50	5.96	5.96	1100.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.9	5.9	1258.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	400.49	ng.hr.mL-1	Mus musculus
AUC	11013.42	ng.hr.mL-1	Mus musculus
AUC	22026.84	ng.hr.mL-1	Mus musculus
AUC	915.0	ng.hr.mL-1	Mus musculus
AUC	934.0	ng.hr.mL-1	Mus musculus
AUC	47.1	ng.hr.mL-1	Mus musculus
AUC	2317.0	ng.hr.mL-1	Mus musculus
CL	34.0	mL.min-1.kg-1	Homo sapiens
CL	350.0	mL.min-1.kg-1	Mus musculus
Cmax	1360.34	nM	Mus musculus
F	82.07	%	Mus musculus
MRT	2.84	hr	Mus musculus
T1/2	7.15	hr	Mus musculus
T1/2	0.59	hr	Mus musculus
T1/2	1.67	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Vd	16.1	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1299	IC50	=	0.2837	nM	9.55	Inhibition of cell proliferation in human NCI-H1299 cells incubated for 3 days b...	35051747
Wee1-like protein kinase	IC50	=	0.56	nM	9.25	Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kin...	36075370
Wee1-like protein kinase	IC50	=	2.4	nM	8.62	Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1...	38847373
Serine/threonine-protein kinase PLK1	Kd	=	3.0	nM	8.52	Binding affinity to human PLK1 assessed as dissociation constant by quantitative...	28792760
Wee1-like protein kinase	IC50	=	3.0	nM	8.52	Inhibition of human full length GST-tagged WEE1 expressed in insect cells incuba...	37197456
Wee1-like protein kinase	Kd	=	3.2	nM	8.49	Binding affinity to recombinant human full-length N-terminal His8-tagged Wee1 (1...	28792760
Wee1-like protein kinase	IC50	=	3.9	nM	8.41	Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin)...	34423975
Wee1-like protein kinase 2	Kd	=	3.9	nM	8.41	Binding affinity to recombinant human full-length N-terminal His8-tagged Wee2 (1...	28792760
Wee1-like protein kinase	IC50	=	5.1	nM	8.29	Inhibition of recombinant human Wee1 incubated for 30 mins by liquid scintillati...	32688199
Wee1-like protein kinase	IC50	=	5.2	nM	8.28	Inhibition of recombinant human Wee1 using poly(Lys,Tyr) as substrate after 30 m...	29941193
Wee1-like protein kinase	IC50	=	5.2	nM	8.28	Inhibition of N-terminal GST-fused human WEE1 (215 to 646 residues) expressed in...	33135887
Wee1-like protein kinase	IC50	=	5.2	nM	8.28	Inhibition of WEE1 (unknown origin)	35051747
Unchecked	Kd	=	7.5	nM	8.12	Binding affinity to human FLT3 D835V-mutant assessed as dissociation constant by...	28792760
Wee1-like protein kinase	IC50	=	8.7	nM	8.06	Enzymatic Activity of Wee1: In the present disclosure, Wee1 enzyme catalysis ass...	-
Wee1-like protein kinase	IC50	=	8.7	nM	8.06	Inhibition of recombinant full-length human GST-tagged Wee1 expressed in insect ...	39163619
Wee1-like protein kinase	IC50	=	11.0	nM	7.96	Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in...	37167712
Wee1-like protein kinase	Kd	=	12.0	nM	7.92	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Adenosine kinase	Kd	=	13.0	nM	7.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Wee1-like protein kinase	Kd	=	13.4	nM	7.87	Binding affinity to recombinant human N-terminal His6-tagged Wee1 kinase domain ...	28792760
Serine/threonine-protein kinase PLK1	IC50	=	15.0	nM	7.82	Inhibition of human PLK1 in the presence of ATP	35878418

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	262
-	10.6019/CHEMBL4689842	Fibroblast	262
-	10.6019/CHEMBL4689842	HEK-293T	260
38847373	10.1021/acs.jmedchem.3c02434	ADMET	10
34423975	10.1021/acs.jmedchem.1c01121	ADMET	8
29191878	10.1126/science.aan4368	Unchecked	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	6
36170799	10.1016/j.ejmech.2022.114786	Unchecked	6
36170799	10.1016/j.ejmech.2022.114786	ADMET	6
28792760	10.1021/acs.jmedchem.7b00996	Wee1-like protein kinase	5
29941193	10.1016/j.bmc.2018.06.027	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	4
28792760	10.1021/acs.jmedchem.7b00996	Wee1-like protein kinase 2	3
28792760	10.1021/acs.jmedchem.7b00996	Serine/threonine-protein kinase PLK1	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
34423975	10.1021/acs.jmedchem.1c01121	A-427	2
37197456	10.1021/acsmedchemlett.2c00481	Wee1-like protein kinase	2
37197456	10.1021/acsmedchemlett.2c00481	Unchecked	2
30384048	10.1016/j.ejmech.2018.10.052	Serine/threonine-protein kinase WNK3	2
30384048	10.1016/j.ejmech.2018.10.052	Wee1-like protein kinase	2

Data from ChEMBL 36 via Core Engine