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Compound Detail

CHEMBL1256459

TORIN1
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CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256459
Name TORIN1
Phase Preclinical
Structure Type MOL
InChI Key AKCRNFFTGXBONI-UHFFFAOYSA-N
355
Targets
399
Activities
3
Assay Types
29
PK Parameters
20
Publications
0
Known Names

Molecular Properties

607.6
MW (Da)
6.83
ALogP
6
HBA
0
HBD
71.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H28F3N5O2
MW 607.64
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -1.20

Activity Summary

IC50 389 meas. best 9.54
Kd 8 meas. best 9.38
EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 9.54 8.872 0.3 5
mTORC1
CHEMBL4296661
 IC50 9.54 8.98 0.3 3
Unchecked
CHEMBL612545
 IC50 9.54 9.54 0.3 1
ETK-1
CHEMBL2366116
 IC50 9.51 9.51 0.3 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 9.38 9.38 0.4 2
OCUB-M
CHEMBL2366121
 IC50 8.71 8.71 1.9 1
Serine/threonine-protein kinase mTOR
CHEMBL1255165
 EC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase mTOR
CHEMBL1255165
 IC50 8.7 8.7 2.0 1
mTORC2
CHEMBL4523999
 IC50 8.7 8.4667 2.0 3
DOHH-2
CHEMBL2366181
 IC50 8.65 8.65 2.2 1
NOS-1
CHEMBL2366141
 IC50 8.62 8.62 2.4 1
L-363
CHEMBL2366267
 IC50 8.55 8.55 2.8 1
RL95-2
CHEMBL2366168
 IC50 8.49 8.49 3.2 1
BL-70
CHEMBL2366317
 IC50 8.47 8.47 3.4 1
TGBC1TKB
CHEMBL2366089
 IC50 8.42 8.42 3.8 1
697
CHEMBL2366253
 IC50 8.2 8.2 6.3 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 8.2 8.2 6.3 2
RPMI-8226
CHEMBL614882
 IC50 8.19 8.19 6.5 1
BL-41
CHEMBL2366173
 IC50 8.16 8.16 7.0 1
MRK-nu-1
CHEMBL2366325
 IC50 8.15 8.15 7.1 1
EW-1
CHEMBL2366364
 IC50 8.13 8.13 7.5 1
EVSA-T
CHEMBL614295
 IC50 8.05 8.05 8.9 1
HuTu80
CHEMBL614582
 IC50 8.03 8.03 9.3 1
VA-ES-BJ
CHEMBL2366259
 IC50 8.01 8.01 9.8 1
GCIY
CHEMBL2366234
 IC50 8.0 8.0 10.1 1
ES6
CHEMBL2366373
 IC50 7.96 7.96 10.8 1
NALM-6
CHEMBL614187
 IC50 7.96 7.96 11.0 1
LB996-RCC
CHEMBL2366110
 IC50 7.94 7.94 11.4 1
KALS-1
CHEMBL2366155
 IC50 7.92 7.92 12.0 1
EW-16
CHEMBL2366358
 IC50 7.92 7.92 11.9 1
OPM-2
CHEMBL2366353
 IC50 7.89 7.89 12.9 1
KU812 cell line
CHEMBL613997
 IC50 7.89 7.89 13.0 1
A4-Fuk
CHEMBL2366356
 IC50 7.88 7.88 13.2 1
KGN
CHEMBL2366154
 IC50 7.87 7.87 13.6 1
KS-1
CHEMBL2366228
 IC50 7.86 7.86 13.9 1
no-11
CHEMBL2366326
 IC50 7.86 7.86 13.9 1
SK-LMS-1
CHEMBL2366096
 IC50 7.85 7.85 14.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 7.85 7.745 14.0 4
PSN1
CHEMBL614241
 IC50 7.85 7.85 14.1 1
LS-411N
CHEMBL2366189
 IC50 7.84 7.84 14.4 1
HT-144
CHEMBL2366291
 IC50 7.84 7.84 14.5 1
ACN
CHEMBL2366195
 IC50 7.82 7.82 15.0 1
CMK
CHEMBL2366177
 IC50 7.81 7.81 15.4 1
GB-1
CHEMBL2366292
 IC50 7.81 7.81 15.5 1
RKO
CHEMBL614879
 IC50 7.81 7.81 15.3 1
no-10
CHEMBL2366071
 IC50 7.8 7.8 15.8 1
KE-37
CHEMBL2366287
 IC50 7.8 7.8 15.7 1
MOLT-16
CHEMBL2366362
 IC50 7.79 7.79 16.2 1
HEL
CHEMBL613888
 IC50 7.79 7.79 16.4 1
NCI-H1355
CHEMBL2366227
 IC50 7.78 7.78 16.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 720.0 ng.hr.mL-1 Mus musculus
AUC 396.0 ng.hr.mL-1 Mus musculus
AUC 5718.0 ng.hr.mL-1 Mus musculus
AUC 720.0 ng.hr.mL-1 Mus musculus
AUC 396.0 ng.hr.mL-1 Mus musculus
CL 23.0 mL.min-1.kg-1 Mus musculus
CL 23.0 mL.min-1.kg-1 Mus musculus
Cmax 2.757 ug.mL-1 Mus musculus
Cmax 0.223 ug.mL-1 Mus musculus
Cmax 5.121 ug.mL-1 Mus musculus
Cmax 2.757 ug.mL-1 Mus musculus
Cmax 0.223 ug.mL-1 Mus musculus
F 5.49 % Mus musculus
F 5.49 % Mus musculus
MRT 0.43 hr Mus musculus
MRT 1.51 hr Mus musculus
T1/2 0.06667 hr Homo sapiens
T1/2 0.06667 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 0.79 hr Mus musculus
T1/2 4.52 hr Mus musculus
T1/2 0.06667 hr Mus musculus
T1/2 0.06667 hr Homo sapiens
T1/2 0.5 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 0.79 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 0.29 nM 9.54 Inhibition of human mTOR complex 1 after 30 mins by FRET assay 20860370
Unchecked IC50 = 0.29 nM 9.54 Inhibition of human mTOR complex 1 after 30 mins by FRET assay 21322566
mTORC1 IC50 = 0.29 nM 9.54 Inhibition of mTORC1 (unknown origin) 36462440
ETK-1 IC50 = 0.3062 nM 9.51 SANGER: Inhibition of human ETK-1 cell growth in a cell viability assay. -
Serine/threonine-protein kinase mTOR Kd = 0.42 nM 9.38 Binding affinity to mTOR 20860370
Serine/threonine-protein kinase mTOR IC50 = 0.42 nM 9.38 Affinity Biochemical interaction: (Lanthascreen time-resolved FRET assay (Invitr... -
Serine/threonine-protein kinase mTOR Kd = 0.42 nM 9.38 Selectivity interaction (Competition-binding assay (DiscoverX)) EUB0000092b MTOR -
OCUB-M IC50 = 1.94 nM 8.71 SANGER: Inhibition of human OCUB-M cell growth in a cell viability assay. -
Serine/threonine-protein kinase mTOR EC50 = 2.0 nM 8.7 Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at T... 21322566
mTORC2 IC50 = 2.0 nM 8.7 Inhibition of N-terminal FLAG-tagged mTORC2 (unknown origin) expressed in HeLa c... 37669595
mTORC1 IC50 = 2.0 nM 8.7 Inhibition of N-terminal FLAG-tagged mTORC1 (unknown origin) expressed in HEK293... 37669595
mTORC2 IC50 = 2.0 nM 8.7 Inhibition of mTORC2 (unknown origin) 36462440
Serine/threonine-protein kinase mTOR IC50 = 2.0 nM 8.7 Affinity Phenotypic Cellular interaction: (Immunoblotting (phosphorylation of S6... -
Serine/threonine-protein kinase mTOR IC50 = 2.0 nM 8.7 Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at T... 20860370
mTORC1 IC50 = 2.0 nM 8.7 Inhibition of N-terminally FLAG-tagged mTORC1 (unknown origin) expressed in HEK2... 29211480
DOHH-2 IC50 = 2.247 nM 8.65 SANGER: Inhibition of human DOHH-2 cell growth in a cell viability assay. -
NOS-1 IC50 = 2.415 nM 8.62 SANGER: Inhibition of human NOS-1 cell growth in a cell viability assay. -
L-363 IC50 = 2.835 nM 8.55 SANGER: Inhibition of human L-363 cell growth in a cell viability assay. -
RL95-2 IC50 = 3.201 nM 8.49 SANGER: Inhibition of human RL95-2 cell growth in a cell viability assay. -
BL-70 IC50 = 3.366 nM 8.47 SANGER: Inhibition of human BL-70 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5724801 HEK-293T 152
- 10.6019/CHEMBL5724801 Fibroblast 152
- 10.6019/CHEMBL5724801 U2OS 152
20860370 10.1021/jm101144f Mus musculus 19
- 10.6019/CHEMBL5465560 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 17
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5465560 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
21621413 10.1016/j.bmcl.2011.04.129 Mus musculus 10
- 10.6019/CHEMBL5465560 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL5465560 Receptor-type tyrosine-protein kinase FLT3 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
20860370 10.1021/jm101144f Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 6
20860370 10.1021/jm101144f Serine/threonine-protein kinase mTOR 5
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase mTOR 4
20860370 10.1021/jm101144f Liver microsomes 4

Data from ChEMBL 36 via Core Engine