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Compound Detail

CHEMBL5084275

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COc1cc(OS(=O)(=O)c2ccc(N3CCN(CC(C)C)C3=O)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084275
Phase Preclinical
Structure Type MOL
InChI Key GYHUMKRAZRUUCH-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
3.38
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O7S
MW 464.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 7 meas. best 6.89
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.89 6.89 130.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.42 6.42 380.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 5.77 5.77 1700.0 1
HT-29
CHEMBL384
 IC50 4.8 4.8 16000.0 1
HEK293
CHEMBL614818
 IC50 4.7 4.7 20000.0 1
HaCaT
CHEMBL614392
 IC50 4.51 4.51 31000.0 1
M21
CHEMBL614117
 IC50 4.5 4.5 32000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.33 4.33 47000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 128.0 mL.min-1.g-1 Homo sapiens
T1/2 0.18 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 130.0 nM 6.89 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
MDA-MB-468 IC50 = 380.0 nM 6.42 Antiproliferative activity against CYP1A1 expressing human MDA-MB-468 cells asse... 34839998
Cytochrome P450 1A1 Ki = 1700.0 nM 5.77 Binding affinity to recombinant CYP1A1 in human liver microsomes assessed as inh... 34839998
HT-29 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998
HEK293 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HEK293 cells assessed as inhibition of ... 34839998
HaCaT IC50 = 31000.0 nM 4.51 Antiproliferative activity against human HaCaT cells assessed as inhibition of c... 34839998
M21 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human M21 cells assessed as inhibition of cel... 34839998
MDA-MB-231 IC50 = 47000.0 nM 4.33 Antiproliferative activity against human MDA-MB-231cells assessed as inhibition ... 34839998

Literature References

PubMed DOI Target Context # Activities
34839998 10.1016/j.ejmech.2021.114003 ADMET 7
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