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Compound Detail

CHEMBL5417670

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CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417670
Phase Preclinical
Structure Type MOL
InChI Key FZZTWGWSVOXHQL-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.91
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O7S
MW 478.57
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 9 meas. best 8.49
Ki 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 8.49 8.49 3.2 1
MDA-MB-468
CHEMBL614335
 IC50 7.68 7.68 21.0 1
HT-1080
CHEMBL614580
 IC50 7.52 6.0333 30.0 3
MCF7
CHEMBL387
 IC50 7.42 7.06 38.0 2
T47D
CHEMBL614361
 IC50 6.0 6.0 1000.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 5.85 5.85 1400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.3 mL.min-1.g-1 Homo sapiens
CL 74.0 mL.min-1.g-1 Mus musculus
CL 11.1 mL.min-1.g-1 Rattus norvegicus
T1/2 0.95 hr Homo sapiens
T1/2 0.315 hr Mus musculus
T1/2 2.083 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 3.2 nM 8.49 Antiproliferative activity against ER/PR-negative HER2-positive human SK-BR-3 ce... 36780426
MDA-MB-468 IC50 = 21.0 nM 7.68 Antiproliferative activity against ER/PR/HER2-negative human MDA-MB-468 cells as... 36780426
HT-1080 IC50 = 30.0 nM 7.52 Antiproliferative activity against human HT-1080 cells expressing CYP1A1 assesse... 36780426
MCF7 IC50 = 38.0 nM 7.42 Antiproliferative activity against ER/PR/HER2-positive human MCF7 cells assessed... 36780426
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells expressing CYP1A1 assessed a... 36780426
T47D IC50 = 1000.0 nM 6.0 Antiproliferative activity against ER/PR-positive HER2-negative human T47D cells... 36780426
Cytochrome P450 1A1 Ki = 1400.0 nM 5.85 Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoi... 36780426
HT-1080 IC50 = 4440.0 nM 5.35 Antiproliferative activity against human HT-1080 cells assessed as cell growth i... 36780426
HT-1080 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human HT-1080 cells transfected with empty ve... 36780426
MDA-MB-231 IC50 = 8600.0 nM 5.07 Antiproliferative activity against ER/PR/HER2-negative human MDA-MB-231 cells as... 36780426

Literature References

PubMed DOI Target Context # Activities
36780426 10.1021/acs.jmedchem.2c01268 ADMET 9
36780426 10.1021/acs.jmedchem.2c01268 Unchecked 8
36780426 10.1021/acs.jmedchem.2c01268 HT-1080 6
36780426 10.1021/acs.jmedchem.2c01268 MCF7 5
36780426 10.1021/acs.jmedchem.2c01268 Cytochrome P450 1A1 2
36780426 10.1021/acs.jmedchem.2c01268 HT-29 1
36780426 10.1021/acs.jmedchem.2c01268 M21 1
36780426 10.1021/acs.jmedchem.2c01268 MDA-MB-231 1
36780426 10.1021/acs.jmedchem.2c01268 MDA-MB-468 1
36780426 10.1021/acs.jmedchem.2c01268 T47D 1
36780426 10.1021/acs.jmedchem.2c01268 SK-BR-3 1
36780426 10.1021/acs.jmedchem.2c01268 Tubulin 1

Data from ChEMBL 36 via Core Engine