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Compound Detail

CHEMBL5073496

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CC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5073496
Phase Preclinical
Structure Type MOL
InChI Key CLEHGJWTYVZHIH-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.66
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Cl2N2O4S
MW 443.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 6.41
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.41 6.41 390.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 6.3 6.3 500.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.62 5.62 2400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.3 mL.min-1.g-1 Homo sapiens
T1/2 1.083 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
Cytochrome P450 1A1 Ki = 500.0 nM 6.3 Binding affinity to recombinant CYP1A1 in human liver microsomes assessed as inh... 34839998
MDA-MB-468 IC50 = 2400.0 nM 5.62 Antiproliferative activity against CYP1A1 expressing human MDA-MB-468 cells asse... 34839998

Literature References

PubMed DOI Target Context # Activities
34839998 10.1016/j.ejmech.2021.114003 ADMET 6
34839998 10.1016/j.ejmech.2021.114003 Unchecked 5
34839998 10.1016/j.ejmech.2021.114003 MCF7 4
34839998 10.1016/j.ejmech.2021.114003 Cytochrome P450 1A1 2
34839998 10.1016/j.ejmech.2021.114003 HT-29 1
34839998 10.1016/j.ejmech.2021.114003 M21 1
34839998 10.1016/j.ejmech.2021.114003 MDA-MB-231 1
34839998 10.1016/j.ejmech.2021.114003 MDA-MB-468 1
34839998 10.1016/j.ejmech.2021.114003 HaCaT 1
34839998 10.1016/j.ejmech.2021.114003 HEK293 1
34839998 10.1016/j.ejmech.2021.114003 Tubulin 1

Data from ChEMBL 36 via Core Engine