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Compound Detail

CHEMBL607140

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CCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607140
Phase Preclinical
Structure Type MOL
InChI Key VUZPLTKIMHSUFJ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
5.25
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18Cl2N2O2
MW 389.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

EC50 6 meas. best 6.99
IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.99 6.1267 102.0 3
A-375
CHEMBL613859
 IC50 6.96 6.96 110.0 1
Daoy
CHEMBL612519
 IC50 6.72 6.72 190.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.04 6.04 912.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.0 6.0 1011.0 1
Streptococcus
CHEMBL612313
 EC50 5.13 5.13 7379.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 102.0 nM 6.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
A-375 IC50 = 110.0 nM 6.96 Antiproliferative activity against human A375 cells assessed as reduction in cel... 35978701
Daoy IC50 = 190.0 nM 6.72 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 35978701
Unchecked EC50 = 543.0 nM 6.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Streptokinase A EC50 = 912.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1011.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 7379.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 7389.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 2
35978701 10.1021/acsmedchemlett.2c00249 Daoy 1
35978701 10.1021/acsmedchemlett.2c00249 A-375 1
35978701 10.1021/acsmedchemlett.2c00249 Unchecked 1

Data from ChEMBL 36 via Core Engine