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Compound Detail

CHEMBL3622372

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C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622372
Phase Preclinical
Structure Type MOL
InChI Key SPDQRCUBFSRAFI-DOMZBBRYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
2.86
ALogP
7
HBA
0
HBD
63.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H21ClF3N5O2
MW 443.86
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 9 meas. best 9.0
EC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 9.0 8.5243 1.0 7
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 EC50 8.96 8.94 1.1 2
Unchecked
CHEMBL612545
 EC50 8.92 8.92 1.2 1
Cortical neurone
CHEMBL5314313
 EC50 5.62 5.62 2400.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 1.0 nM 9.0 Inhibition of human PIK3C3 using PI as substrate by ADP-Glo assay 38295689
Phosphatidylinositol 3-kinase catalytic subunit type 3 EC50 = 1.11 nM 8.96 Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio... 28719179
Unchecked EC50 = 1.2 nM 8.92 Inhibition of Class 3 phosphatidylinositol 3-kinase (unknown origin) 28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3 EC50 = 1.2 nM 8.92 Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio... 28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 1.2 nM 8.92 Inhibition of recombinant human Vps34 by TR-FRET analysis 26086931
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 1.2 nM 8.92 Inhibition of Vps34 (unknown origin) 27644332
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 1.2 nM 8.92 Inhibition of Vps34 (unknown origin) 29211480
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 1.2 nM 8.92 Competitive inhibition of recombinant human VPS34 in presence of ATP by TR-FRET ... 37178482
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 27.0 nM 7.57 Inhibition of Vps34 in human HeLa cells expressing GFP-FYVE 29211480
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 38.0 nM 7.42 Competitive inhibition of VPS34 (unknown origin) incubated for 15 mins in presen... 37178482
Cortical neurone EC50 = 2400.0 nM 5.62 Neuroprotective activity in rat cortical neurons transfected with an mHTT-exon1-... 30840447
SARS-CoV-2 IC50 = 10000.0 nM 5.0 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 10000.0 nM 5.0 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 12
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 8
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL4495565 ADMET 4
- 10.6019/CHEMBL4495565 Vero C1008 4
28719179 10.1021/acs.biochem.7b00413 Unchecked 3
28719179 10.1021/acs.biochem.7b00413 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30840447 10.1021/acs.jmedchem.8b01819 Cortical neurone 2
37178482 10.1016/j.ejmech.2023.115467 Phosphatidylinositol 3-kinase catalytic subunit type 3 2
28719179 10.1021/acs.biochem.7b00413 Phosphatidylinositol 3-kinase catalytic subunit type 3 2
27644332 10.1021/acs.jmedchem.6b00963 Unchecked 2
29211480 10.1021/acs.jmedchem.7b01019 Phosphatidylinositol 3-kinase catalytic subunit type 3 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
27644332 10.1021/acs.jmedchem.6b00963 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
26086931 10.1021/acs.jmedchem.5b00229 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
26086931 10.1021/acs.jmedchem.5b00229 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26086931 10.1021/acs.jmedchem.5b00229 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine