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Compound Detail

CHEMBL600778

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

Basic Information

ChEMBL ID CHEMBL600778
Phase Preclinical
Structure Type MOL
InChI Key IQDLCSKSBHSKHI-UHFFFAOYSA-N
6
Targets
18
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.2
MW (Da)
4.47
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2N2O2
MW 361.23
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

EC50 12 meas. best 6.79
IC50 6 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.79 6.0933 163.0 6
Unchecked
CHEMBL612545
 IC50 6.41 4.706 386.3 5
BJ
CHEMBL614358
 EC50 6.08 5.5967 837.0 3
Streptokinase A
CHEMBL1293228
 EC50 5.38 5.38 4200.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.3 5.3 4977.0 1
Streptococcus
CHEMBL612313
 EC50 5.16 5.16 6928.0 1
HEK293
CHEMBL614818
 IC50 4.92 4.92 12006.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 163.0 nM 6.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 192.0 nM 6.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 280.0 nM 6.55 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 386.27 nM 6.41 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 837.0 nM 6.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 950.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2824.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptokinase A EC50 = 4200.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 4598.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Streptococcus sp. 'group A' EC50 = 4977.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 6928.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
BJ EC50 = 6934.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 7250.0 nM 5.14 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
HEK293 IC50 = 12006.0 nM 4.92 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked IC50 = 39620.0 nM 4.4 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 40230.0 nM 4.39 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 48770.0 nM 4.31 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 95550.0 nM 4.02 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
37975824 10.1021/acs.jmedchem.3c01771 Candida albicans 3
20485428 10.1038/nature09099 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine