Compound Detail

CHEMBL587723

AEE-788

🧪 Phase II

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🧪 Phase II

CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL587723
Name	AEE-788
Phase	Phase II
Structure Type	MOL
InChI Key	OONFNUWBHFSNBT-HXUWFJFHSA-N

Known Names

Aee 788 Aee-788 AEE788 GNF-PF-5343 NVP-AEE-788 NVP-AEE788

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

440.6

MW (Da)

4.94

ALogP

HBA

HBD

60.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula	C27H32N6
MW	440.60
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.19

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	Epidermal growth factor receptor	✓	✓
Receptor protein-tyrosine kinase erbB-2 inhibitor	INHIBITOR	Receptor tyrosine-protein kinase erbB-2	✓	✓
Vascular endothelial growth factor receptor 2 inhibitor	INHIBITOR	Vascular endothelial growth factor receptor 2	✓	✓
Vascular endothelial growth factor receptor 1 inhibitor	INHIBITOR	Vascular endothelial growth factor receptor 1	✓	✓

Indications

Central Nervous System Neoplasms Glioblastoma Neoplasms

Activity Summary

Kd 24 meas. best 6.39

IC50 13 meas. best 8.7

EC50 2 meas. best 7.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL2363049	IC50	8.7	8.7	2.0	1
Epidermal growth factor receptor CHEMBL203	IC50	8.7	8.7	2.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.22	8.22	6.0	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	7.88	7.82	13.1	2
Plasmodium falciparum CHEMBL364	EC50	7.54	6.7	28.5	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.23	7.23	59.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.11	7.11	77.0	1
Epidermal growth factor receptor CHEMBL203	Kd	6.39	6.39	403.0	1
Breakpoint cluster region protein CHEMBL5146	Kd	6.3	6.3	495.0	1
LIM domain kinase 1 CHEMBL3836	Kd	6.2	6.2	632.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.13	6.13	740.0	1
Activated CDC42 kinase 1 CHEMBL4599	Kd	6.0	6.0	1006.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	5.96	5.96	1091.0	1
Daoy CHEMBL612519	IC50	5.77	5.77	1700.0	1
Mitogen-activated protein kinase kinase kinase 4 CHEMBL4853	Kd	5.66	5.66	2189.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Kd	5.45	5.45	3534.0	1
D283 Med CHEMBL614476	IC50	5.42	5.42	3800.0	1
SARS-CoV-2 CHEMBL4303835	IC50	5.41	5.41	3940.0	2
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	5.28	5.28	5223.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	5.1	5.1	7979.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	5.03	5.03	9383.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	5.03	5.03	9430.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	4.87	4.87	13638.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	4.83	4.83	14924.0	1
Activin receptor type-1 CHEMBL5903	Kd	4.79	4.79	16121.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	4.77	4.77	17152.0	1
LIM domain kinase 2 CHEMBL5932	Kd	4.66	4.66	21770.0	1
Ephrin type-B receptor 4 CHEMBL5147	Kd	4.58	4.58	26399.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	4.55	4.55	28192.0	1
Serine/threonine-protein kinase Nek3 CHEMBL5679	Kd	4.42	4.42	38088.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	4.38	4.38	41795.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	4.37	4.37	42550.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Kd	4.3	4.3	50214.0	1
Wee1-like protein kinase CHEMBL5491	Kd	4.19	4.19	65158.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	4.0	4.0	99232.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.0	nM	8.7	Inhibition of EGFR by Z-LYTE assay	22018877
Epidermal growth factor receptor	IC50	=	2.0	nM	8.7	Inhibition of EGFR2	23098265
Epidermal growth factor receptor	IC50	=	2.0	nM	8.7	Inhibition of EGFR (unknown origin)	35311289
Receptor tyrosine-protein kinase erbB-2	IC50	=	6.0	nM	8.22	Inhibition of HER2 (unknown origin)	35311289
Tyrosine-protein kinase Yes	IC50	=	13.1	nM	7.88	Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activ...	23787099
Tyrosine-protein kinase Yes	IC50	=	17.5	nM	7.76	Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic produ...	23787099
Plasmodium falciparum	EC50	=	28.49	nM	7.54	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Vascular endothelial growth factor receptor 1	IC50	=	59.0	nM	7.23	Inhibition of VEGFR1	23098265
Vascular endothelial growth factor receptor 2	IC50	=	77.0	nM	7.11	Inhibition of VEGFR2	23098265
Epidermal growth factor receptor	Kd	=	403.0	nM	6.39	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Breakpoint cluster region protein	Kd	=	495.0	nM	6.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
LIM domain kinase 1	Kd	=	632.0	nM	6.2	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	740.0	nM	6.13	Inhibition of RET kinase	21724393
Activated CDC42 kinase 1	Kd	=	1006.0	nM	6.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase ABL1	Kd	=	1091.0	nM	5.96	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Plasmodium falciparum	EC50	=	1378.0	nM	5.86	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Daoy	IC50	=	1700.0	nM	5.77	Antitumor activity against human Daoy cells assessed as inhibition of cell proli...	33636537
Mitogen-activated protein kinase kinase kinase 4	Kd	=	2189.0	nM	5.66	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase kinase 2	Kd	=	3534.0	nM	5.45	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
D283 Med	IC50	=	3800.0	nM	5.42	Antitumor activity against human D283 Med cells assessed as inhibition of cell p...	33636537

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	8
29191878	10.1126/science.aan4368	Unchecked	6
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	3
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495565	Vero C1008	2
23787099	10.1016/j.bmcl.2013.05.072	Tyrosine-protein kinase Yes	2
-	10.6019/CHEMBL3301361	No relevant target	2
-	10.6019/CHEMBL4495565	ADMET	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL1	1
23098265	10.1021/jm301085w	Vascular endothelial growth factor receptor 2	1
23098265	10.1021/jm301085w	Vascular endothelial growth factor receptor 1	1
22018877	10.1016/j.ejmech.2011.10.012	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine