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Compound Detail

CHEMBL4436270

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Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3c(C)c(C)cc(C)c3C)c2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436270
Phase Preclinical
Structure Type MOL
InChI Key MOUHUSVJPHEZGS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
5.11
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O4S2
MW 528.74
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.5 5.5 3200.0 1
T47D
CHEMBL614361
 IC50 4.51 4.51 30920.0 1
MRC5
CHEMBL614181
 IC50 4.09 4.09 80890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3200.0 nM 5.5 Inhibition of recombinant human aromatase expressed in baculovirus infected inse... 31416738
T47D IC50 = 30920.0 nM 4.51 Cytotoxicity against human T47D cells assessed as reduction in cell growth measu... 31416738
MRC5 IC50 = 80890.0 nM 4.09 Cytotoxicity against human MRC5 cells assessed as reduction in cell growth measu... 31416738

Literature References

PubMed DOI Target Context # Activities
31416738 10.1016/j.bmc.2019.08.001 Aromatase 2
31416738 10.1016/j.bmc.2019.08.001 T47D 1
31416738 10.1016/j.bmc.2019.08.001 MRC5 1
31416738 10.1016/j.bmc.2019.08.001 Unchecked 1

Data from ChEMBL 36 via Core Engine