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Compound Detail

CHEMBL5396806

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CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6ccc(F)c(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396806
Phase Preclinical
Structure Type MOL
InChI Key ATLXJJAEFPYDCK-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

717.2
MW (Da)
7.36
ALogP
9
HBA
4
HBD
140.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H34ClFN6O5S
MW 717.22
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.78

Activity Summary

IC50 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.54 7.54 29.0 2
Heat shock protein HSP90
CHEMBL2095165
 IC50 7.16 7.16 69.0 1
Unchecked
CHEMBL612545
 IC50 7.16 7.16 69.0 1
SW780
CHEMBL1075595
 IC50 6.8 6.8 160.0 1
J82
CHEMBL614586
 IC50 6.44 6.44 360.0 1
T-24
CHEMBL614774
 IC50 6.39 6.39 410.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.3 5.3 4980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 29.0 nM 7.54 Inhibition of mTOR (unknown origin) by kinase profiling assay 35987020
Serine/threonine-protein kinase mTOR IC50 = 29.0 nM 7.54 Inhibition of mTOR (unknown origin) 39256986
Heat shock protein HSP90 IC50 = 69.0 nM 7.16 Inhibition of Hsp90 (unknown origin) by TR-FRET assay 35987020
Unchecked IC50 = 69.0 nM 7.16 Inhibition of HSP90 (unknown origin) by AlphaScreen assay 39256986
SW780 IC50 = 160.0 nM 6.8 Antiproliferative activity against human SW780 cells assessed as inhibition of c... 35987020
J82 IC50 = 360.0 nM 6.44 Antiproliferative activity against human J82 cells assessed as inhibition of cel... 35987020
T-24 IC50 = 410.0 nM 6.39 Antiproliferative activity against human T24 cells assessed as inhibition of cel... 35987020
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4980.0 nM 5.3 Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay 35987020

Literature References

PubMed DOI Target Context # Activities
35987020 10.1016/j.ejmech.2022.114674 SW780 15
35987020 10.1016/j.ejmech.2022.114674 Unchecked 13
35987020 10.1016/j.ejmech.2022.114674 J82 6
35987020 10.1016/j.ejmech.2022.114674 Heat shock protein HSP90 2
35987020 10.1016/j.ejmech.2022.114674 Serine/threonine-protein kinase mTOR 2
35987020 10.1016/j.ejmech.2022.114674 T-24 2
35987020 10.1016/j.ejmech.2022.114674 ADMET 1
35987020 10.1016/j.ejmech.2022.114674 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
39256986 10.1021/acs.jmedchem.4c00966 Unchecked 1
39256986 10.1021/acs.jmedchem.4c00966 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine