Compound Detail

CHEMBL3545097

SAPANISERTIB

🧪 Phase II

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🧪 Phase II

CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3545097
Name	SAPANISERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	GYLDXIAOMVERTK-UHFFFAOYSA-N

Known Names

CB-228 Ink-128 INK128 Mln-0128 MLN0128 Sapanisertib TAK-228

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

309.3

MW (Da)

2.38

ALogP

HBA

HBD

121.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem	-sertib
USAN Year	2016

Extended Properties

Molecular Formula	C15H15N7O
MW	309.33
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-0.99

Mechanism of Action

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

Indications

Breast Neoplasms Breast Neoplasms Carcinoma, Islet Cell Carcinoma, Non-Small-Cell Lung Carcinoma, Renal Cell Carcinoma, Renal Cell Carcinoma, Squamous Cell Carcinoma, Transitional Cell Endometrial Neoplasms Endometrial Neoplasms Endometrial Neoplasms Leukemia, Biphenotypic, Acute Lung Neoplasms Lung Neoplasms Prostatic Neoplasms, Castration-Resistant Sarcoma Urinary Bladder Neoplasms Urinary Bladder Neoplasms Carcinoma, Endometrioid Carcinoma, Hepatocellular

Activity Summary

IC50 31 meas. best 9.19

Ki 8 meas. best 9.0

EC50 6 meas. best 8.28

Kd 6 meas. best 10.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	10.04	10.04	0.1	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.19	8.3411	0.6	9
mTORC1 CHEMBL4296661	IC50	9.16	8.6267	0.7	3
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	9.0	8.9	1.0	3
Unchecked CHEMBL612545	IC50	8.74	8.74	1.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	8.43	8.43	3.7	1
mTORC2 CHEMBL4523999	IC50	8.3	8.3	5.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	8.28	6.2433	5.3	3
Huh-7 CHEMBL614039	IC50	8.15	8.15	7.0	1
SK-HEP1 CHEMBL614912	IC50	8.1	8.1	8.0	1
SNU-423 CHEMBL1075584	IC50	7.82	7.82	15.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	7.82	7.82	15.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	7.55	7.185	28.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.52	7.52	30.0	1
MDA-MB-231 CHEMBL400	IC50	7.51	7.51	31.0	1
HeLa CHEMBL399	IC50	7.44	7.44	36.0	1
HCT-116 CHEMBL394	IC50	7.32	7.32	48.0	1
MCF7 CHEMBL387	IC50	7.28	6.595	53.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	7.09	7.09	81.0	1
CNE-2 CHEMBL4296409	IC50	7.0	7.0	101.0	1
HL-60 CHEMBL383	IC50	6.8	6.8	160.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.78	6.78	165.0	1
A549 CHEMBL392	IC50	6.76	6.76	174.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	6.66	6.66	219.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	EC50	6.66	6.66	221.0	1
L02 CHEMBL4296457	IC50	6.55	6.55	280.0	1
Unchecked CHEMBL612545	Ki	5.96	5.96	1100.0	1
HepG2 CHEMBL395	IC50	5.76	5.715	1730.0	2
Hep 3B2 CHEMBL4296437	IC50	5.35	5.35	4430.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	5.33	5.33	4700.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	EC50	5.25	5.25	5620.0	1
PLC-PRF-5 CHEMBL1075561	IC50	5.18	5.18	6630.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	5.09	5.09	8200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	329.3	-	Chlorocebus sabaeus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	Kd	=	0.092	nM	10.04	Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expressi...	30359003
Serine/threonine-protein kinase mTOR	IC50	=	0.64	nM	9.19	Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ...	34509167
mTORC1	IC50	=	0.69	nM	9.16	Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K p...	36533617
Serine/threonine-protein kinase mTOR	IC50	=	1.01	nM	9.0	Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate inc...	37421709
Serine/threonine-protein kinase mTOR	IC50	=	1.0	nM	9.0	Inhibition of mTOR (unknown origin)	32416459
mTORC1	IC50	=	1.0	nM	9.0	Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incuba...	31749911
Serine/threonine-protein kinase mTOR	Ki	=	1.0	nM	9.0	Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 r...	31749911
Serine/threonine-protein kinase mTOR	Ki	=	1.4	nM	8.85	Inhibition of mTOR (unknown origin) assessed as inhibition constant by Cheng-Pru...	37669595
Serine/threonine-protein kinase mTOR	Ki	=	1.4	nM	8.85	Inhibition of mTOR (unknown origin) by LanthaScreen assay	33479617
Unchecked	IC50	=	1.8	nM	8.74	Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in AKT phos...	36533617
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	3.7	nM	8.43	Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expr...	30359003
Serine/threonine-protein kinase mTOR	IC50	=	4.4	nM	8.36	Inhibition of mTOR in human RPMI-8226 cells assessed as reduction of cell growth...	26254279
mTORC2	IC50	=	5.0	nM	8.3	Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473...	31749911
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	5.29	nM	8.28	Inhibition of PI3K beta (unknown origin) by PIP3 production detection based fluo...	28719179
Serine/threonine-protein kinase mTOR	IC50	=	5.2	nM	8.28	Inhibition of mTOR in bortezomib Resistant human RPMI-8226 cells assessed as red...	26254279
Huh-7	IC50	=	7.0	nM	8.15	Antiproliferative activity against human Huh-7 cells assessed as inhibition of c...	34509167
SK-HEP1	IC50	=	8.0	nM	8.1	Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of...	34509167
Serine/threonine-protein kinase mTOR	IC50	=	9.8	nM	8.01	Inhibition of mTOR in Melphalan Resistant human RPMI-8226 cells assessed as redu...	26254279
Serine/threonine-protein kinase mTOR	IC50	=	12.6	nM	7.9	Inhibition of mTOR in human bortezomib-resistant ANBL6 cells assessed as reducti...	26254279
Serine/threonine-protein kinase mTOR	IC50	=	12.8	nM	7.89	Inhibition of mTOR in human U-266 cells assessed as reduction of cell growth inc...	26254279

Literature References

PubMed	DOI	Target Context	# Activities
30359003	10.1021/acs.jmedchem.8b01262	Unchecked	14
26254279	10.18632/oncotarget.4214	Serine/threonine-protein kinase mTOR	9
28719179	10.1021/acs.biochem.7b00413	Unchecked	4
36533617	10.1021/acs.jmedchem.2c01658	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
32353859	10.1038/s41586-020-2286-9	SARS-CoV-2	3
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
31749911	10.1021/acsmedchemlett.9b00401	ADMET	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
37421709	10.1016/j.bmc.2023.117402	HL-60	2
34509167	10.1016/j.ejmech.2021.113824	HepG2	2
31749911	10.1021/acsmedchemlett.9b00401	No relevant target	2
32353859	10.1038/s41586-020-2286-9	Vero C1008	2
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 3-kinase catalytic subunit type 3	2
34509167	10.1016/j.ejmech.2021.113824	ADMET	2
38157838	10.1016/j.bmc.2023.117561	Unchecked	2
36533617	10.1021/acs.jmedchem.2c01658	mTORC1	2
30359003	10.1021/acs.jmedchem.8b01262	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine