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Compound Detail

CHEMBL601201

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CCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601201
Phase Preclinical
Structure Type MOL
InChI Key ZKUMGLNLTFCLPJ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

429.7
MW (Da)
6.18
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19Cl3N2O3
MW 429.73
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

EC50 1 meas. best 4.4
IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-8
CHEMBL613510
 EC50 4.4 4.4 40000.0 1
Photosystem II protein D1
CHEMBL2366481
 IC50 4.0 4.0 99200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 43.0 hr -
T1/2 64.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-8 EC50 = 40000.0 nM 4.4 Toxicity against human HCT8 cells after 72 hrs by XTT assay 20060303
Photosystem II protein D1 IC50 = 99200.0 nM 4.0 Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assesse... 21724391

Literature References

PubMed DOI Target Context # Activities
20060303 10.1016/j.bmc.2009.12.055 Mycobacterium tuberculosis 12
20060303 10.1016/j.bmc.2009.12.055 Mycobacterium kansasii 4
20060303 10.1016/j.bmc.2009.12.055 Mycobacterium avium 2
20060303 10.1016/j.bmc.2009.12.055 Unchecked 2
21724391 10.1016/j.bmcl.2011.05.118 ADMET 2
21724391 10.1016/j.bmcl.2011.05.118 No relevant target 2
20060303 10.1016/j.bmc.2009.12.055 No relevant target 1
20060303 10.1016/j.bmc.2009.12.055 HCT-8 1
21724391 10.1016/j.bmcl.2011.05.118 Photosystem II protein D1 1

Data from ChEMBL 36 via Core Engine