Compound Detail

CHEMBL1879463

DACTOLISIB

🧪 Phase III

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🧪 Phase III

Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1879463
Name	DACTOLISIB
Phase	Phase III
Structure Type	MOL
InChI Key	JOGKUKXHTYWRGZ-UHFFFAOYSA-N

Known Names

Bez-235 BEZ235 Dactolisib NSC-751249 Nvp-bez-235 NVP-BEZ235 NVP-BEZ235-NX RTB-101 Rtb101

601

Targets

850

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

469.6

MW (Da)

5.89

ALogP

HBA

HBD

76.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem	-lisib
USAN Year	2013

Extended Properties

Molecular Formula	C30H23N5O
MW	469.55
Aromatic Rings	6
Heavy Atoms	36
NP-Likeness	-0.90

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Serine/threonine-protein kinase mTOR inhibitor	INHIBITOR	Serine/threonine-protein kinase mTOR	✓	✓
PI3-kinase class I inhibitor	INHIBITOR	PI3-kinase class I	✓	✓

Indications

Infections Breast Neoplasms Carcinoma, Transitional Cell Endometrial Neoplasms Neoplasms Neoplasms Neuroendocrine Tumors Severe Acute Respiratory Syndrome Kidney Neoplasms Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 817 meas. best 9.5

EC50 19 meas. best 9.15

Ki 14 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UMUC3 CHEMBL612799	IC50	9.5	9.5	0.3	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.35	7.979	0.5	30
NON-PROTEIN TARGET CHEMBL3879801	EC50	9.15	9.15	0.7	7
SBC-1 CHEMBL2366327	IC50	9.13	9.13	0.7	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	9.1	8.9	0.8	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.85	7.9765	1.4	26
Histone deacetylase 6 CHEMBL1865	IC50	8.7	8.7	2.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	8.7	8.65	2.0	2
MKN-1 CHEMBL614352	IC50	8.55	8.55	2.8	1
NCI-H720 CHEMBL2366105	IC50	8.45	8.45	3.6	1
BFTC-909 CHEMBL1075397	IC50	8.43	8.43	3.7	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	8.4	7.6	4.0	5
Unchecked CHEMBL612545	IC50	8.4	7.4269	4.0	13
BPH-1 CHEMBL2366131	IC50	8.32	8.32	4.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.3	7.6683	5.0	24
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.3	7.5717	5.0	24
PC-3 CHEMBL390	IC50	8.29	7.29	5.1	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL5169092	IC50	8.28	8.28	5.3	1
AN3-CA CHEMBL1075392	IC50	8.26	8.26	5.6	1
HN CHEMBL1075465	IC50	8.22	8.22	6.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.22	6.9005	6.0	21
HCC2218 CHEMBL2366221	IC50	8.18	8.18	6.6	1
Ramos CHEMBL614629	IC50	8.17	6.93	6.8	3
KP-4 CHEMBL1075482	IC50	8.15	8.15	7.0	1
Serine-protein kinase ATM CHEMBL3797	IC50	8.15	8.15	7.0	2
LU-139 CHEMBL2366248	IC50	8.11	8.11	7.8	1
ETK-1 CHEMBL2366116	IC50	8.1	8.1	7.9	1
Ramos-2G6-4C10 CHEMBL2366170	IC50	8.07	8.07	8.5	1
MHH-PREB-1 CHEMBL2366127	IC50	8.04	8.04	9.1	1
DU-4475 CHEMBL2366246	IC50	8.03	8.03	9.4	1
CAMA-1 CHEMBL1075416	IC50	8.01	8.01	9.8	1
NCI-H1666 CHEMBL1075520	IC50	8.01	8.01	9.7	1
MFE-280 CHEMBL1075502	IC50	8.0	8.0	10.0	1
TYK-nu CHEMBL1075601	IC50	8.0	8.0	9.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3608198	IC50	8.0	8.0	10.0	1
A549 CHEMBL392	IC50	7.99	6.285	10.1	10
769-P CHEMBL1075385	IC50	7.98	7.98	10.4	1
L-363 CHEMBL2366267	IC50	7.97	7.97	10.7	1
ES8 CHEMBL2366069	IC50	7.96	7.96	10.9	1
PA-1 CHEMBL614949	IC50	7.93	7.93	11.8	1
MeWo CHEMBL613300	IC50	7.92	7.92	12.0	1
HSC-3 CHEMBL612279	IC50	7.91	7.91	12.2	1
H4 CHEMBL1075452	IC50	7.9	7.9	12.7	1
BB65-RCC CHEMBL2366247	IC50	7.9	7.9	12.7	1
NCI-H1793 CHEMBL1075526	IC50	7.89	7.89	12.8	1
KARPAS-45 CHEMBL2366305	IC50	7.87	7.87	13.5	1
GCT CHEMBL1075448	IC50	7.86	7.86	13.7	1
EOL1 CHEMBL614489	IC50	7.86	6.92	13.9	2
LB2241-RCC CHEMBL2366330	IC50	7.85	7.85	14.0	1
ES5 CHEMBL2366312	IC50	7.83	7.83	14.7	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	243640.0	ng.hr.mL-1	Mus musculus
AUC	215140.0	ng.hr.mL-1	Mus musculus
CL	72.5	mL.min-1.kg-1	Mus musculus
Cmax	583175.38	nM	Mus musculus
F	37.82	%	Mus musculus
T1/2	1.88	hr	Mus musculus
Tmax	0.21	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UMUC3	IC50	=	0.3147	nM	9.5	SANGER: Inhibition of human UM-UC-3 cell growth in a cell viability assay.	-
Serine/threonine-protein kinase mTOR	IC50	=	0.45	nM	9.35	Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue...	37329712
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF2885) after 72 hrs by CelltiterGlo as...	26288699
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF3013) after 72 hrs by CelltiterGlo as...	26288699
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF2303) after 72 hrs by CelltiterGlo as...	26288699
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF2476) after 72 hrs by CelltiterGlo as...	26288699
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF2381) after 72 hrs by CelltiterGlo as...	26288699
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF2876) after 72 hrs by CelltiterGlo as...	26288699
NON-PROTEIN TARGET	EC50	=	0.7	nM	9.15	Cytotoxicity against human Glioma cells (HF2790) after 72 hrs by CelltiterGlo as...	26288699
SBC-1	IC50	=	0.7423	nM	9.13	SANGER: Inhibition of human SBC-1 cell growth in a cell viability assay.	-
DNA-dependent protein kinase catalytic subunit	IC50	=	0.8	nM	9.1	Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP ...	39007759
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1.4	nM	8.85	Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP...	39007759
Serine/threonine-protein kinase mTOR	IC50	=	1.43	nM	8.85	Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue...	31228810
Serine/threonine-protein kinase mTOR	IC50	=	1.9	nM	8.72	Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged...	35500094
Serine/threonine-protein kinase mTOR	IC50	=	2.0	nM	8.7	Inhibition of mTOR (unknown origin)	37438997
DNA-dependent protein kinase catalytic subunit	IC50	=	2.0	nM	8.7	Inhibition of DNA-PK (unknown origin)	37438997
Trypanosoma brucei brucei	EC50	=	1.995	nM	8.7	Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str...	33479690
Serine/threonine-protein kinase mTOR	IC50	=	2.0	nM	8.7	Inhibition of human recombinant mTOR using substrate PI incubated for 1 hr by Ad...	27644332
Histone deacetylase 6	IC50	=	2.0	nM	8.7	Inhibition of HDAC6 (unknown origin)	34139324
Trypanosoma brucei brucei	EC50	=	2.5	nM	8.6	Antitrypanosomal activity against bloodstream Trypanosoma brucei brucei Lister 4...	24805946

Literature References

PubMed	DOI	Target Context	# Activities
27177826	10.1016/j.bmcl.2016.04.090	K562	15
38116412	10.1021/acsmedchemlett.3c00274	Unchecked	11
30605829	10.1016/j.ejmech.2018.12.055	Ramos	9
26254279	10.18632/oncotarget.4214	Unchecked	9
30975623	10.1016/j.bmcl.2019.04.007	ADMET	8
27081742	10.1016/j.ejmech.2016.04.006	NON-PROTEIN TARGET	7
26288699	10.1021/acsmedchemlett.5b00128	NON-PROTEIN TARGET	7
24805946	10.1021/jm500361r	Trypanosoma brucei brucei	7
37329712	10.1016/j.ejmech.2023.115543	ADMET	6
22336246	10.1016/j.bmc.2012.01.017	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	6
29191878	10.1126/science.aan4368	Unchecked	4
27479483	10.1016/j.ejmech.2016.07.006	Unchecked	3
25062005	10.1016/j.ejmech.2014.07.069	NON-PROTEIN TARGET	3
24878359	10.1016/j.bmc.2014.04.064	NON-PROTEIN TARGET	3
25088398	10.1016/j.bmcl.2014.07.031	NON-PROTEIN TARGET	3
30975623	10.1016/j.bmcl.2019.04.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	3
24805946	10.1021/jm500361r	No relevant target	3
30605829	10.1016/j.ejmech.2018.12.055	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3

Data from ChEMBL 36 via Core Engine