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Compound Detail

CHEMBL4214320

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O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3c2)cnc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214320
Phase Preclinical
Structure Type MOL
InChI Key CXQCIWGEISYBCY-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
4.08
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClN4O2S
MW 384.85
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

IC50 6 meas. best 9.0
EC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 8.11 8.11 7.7 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.46 7.46 35.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.46 7.46 35.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.01 7.01 97.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.41 5.41 3940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 1.0 nM 9.0 Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.0 nM 9.0 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ... 34237636
Unchecked IC50 = 7.7 nM 8.11 Inhibition of recombinant His-tagged Plasmodium falciparum 3D7 PI4K expressed in... 31911293
PI3-kinase p110-alpha/p85-alpha IC50 = 35.0 nM 7.46 Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 35.0 nM 7.46 Inhibition of recombinant human PI3K p110beta using PIP2/PS as substrate after 1... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 97.0 nM 7.01 Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed ... 28835805
Plasmodium falciparum EC50 = 3940.0 nM 5.41 Antimalarial activity against sulphadoxine-resistant blood stage Plasmodium falc... 31911293

Literature References

PubMed DOI Target Context # Activities
28835805 10.1021/acsmedchemlett.7b00222 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28835805 10.1021/acsmedchemlett.7b00222 PI3-kinase p110-alpha/p85-alpha 1
28835805 10.1021/acsmedchemlett.7b00222 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28835805 10.1021/acsmedchemlett.7b00222 PI3-kinase p110-delta/p85-alpha 1
28835805 10.1021/acsmedchemlett.7b00222 NCI-H460 1
28835805 10.1021/acsmedchemlett.7b00222 MCF7 1
28835805 10.1021/acsmedchemlett.7b00222 T47D 1
28835805 10.1021/acsmedchemlett.7b00222 U-87 MG 1
28835805 10.1021/acsmedchemlett.7b00222 KARPAS-422 1
28835805 10.1021/acsmedchemlett.7b00222 Pfeiffer 1
31911293 10.1016/j.ejmech.2019.112012 Plasmodium falciparum 1
31911293 10.1016/j.ejmech.2019.112012 Unchecked 1
34237636 10.1016/j.ejmech.2021.113661 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine