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Compound Detail

CHEMBL584646

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N#Cc1ccc(NC(=O)c2cc(Cl)ccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584646
Phase Preclinical
Structure Type MOL
InChI Key CDHUKLSCXZSGMV-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

272.7
MW (Da)
3.17
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClN2O2
MW 272.69
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.71

Activity Summary

IC50 6 meas. best 6.16
EC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.16 6.16 700.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.0 5.98 1006.0 2
KG-1
CHEMBL612264
 IC50 5.73 5.73 1860.0 1
Molecular identity unknown
CHEMBL612546
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 3990.0 1
ADMET
CHEMBL612558
 IC50 4.96 4.96 11000.0 1
Transmembrane protease serine 4
CHEMBL2331048
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 700.0 nM 6.16 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
Plasmodium falciparum EC50 = 1006.0 nM 6.0 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 1087.0 nM 5.96 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
KG-1 IC50 = 1860.0 nM 5.73 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Molecular identity unknown IC50 = 3400.0 nM 5.47 Inhibition of Wnt3A/beta-casein signaling in HEK293 cells after 8 hrs by TOPflas... 23453073
Unchecked IC50 = 3990.0 nM 5.4 Inhibition of KIX-RLucN fused CBP (unknown origin) binding to KID-RLucC fused CR... 31253529
ADMET IC50 = 11000.0 nM 4.96 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970
Transmembrane protease serine 4 IC50 = 76000.0 nM 4.12 Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... 23414802

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
23211970 10.1016/j.bmc.2012.10.056 ADMET 1
23211970 10.1016/j.bmc.2012.10.056 Mycobacterium tuberculosis 1
23414802 10.1016/j.bmcl.2013.01.055 Transmembrane protease serine 4 1
23453073 10.1016/j.bmcl.2013.01.101 Molecular identity unknown 1
23453073 10.1016/j.bmcl.2013.01.101 Frizzled-1 1
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Unchecked 1

Data from ChEMBL 36 via Core Engine