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Compound Detail

CHEMBL5429772

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C[C@]12CC[C@H]3[C@]4(C=C[C@]5(C[C@@H](O)CC[C@]35C)OO4)[C@@H]1CC/C2=N\N=C1/C(=O)Nc2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429772
Phase Preclinical
Structure Type MOL
InChI Key WRUQYKGJEKUOJT-XWSRURFHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
4.82
ALogP
6
HBA
2
HBD
92.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN3O4
MW 496.01
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.57

Activity Summary

IC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.25 5.25 5690.0 1
HepG2
CHEMBL395
 IC50 5.1 5.1 7970.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5690.0 nM 5.25 Cytotoxicity against human HeLa cells assessed as cell growth inhibition incubat... 38107170
HepG2 IC50 = 7970.0 nM 5.1 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38107170
MCF7 IC50 = 9050.0 nM 5.04 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38107170

Literature References

PubMed DOI Target Context # Activities
38107170 10.1039/d3md00560g HepG2 1
38107170 10.1039/d3md00560g MCF7 1
38107170 10.1039/d3md00560g HeLa 1

Data from ChEMBL 36 via Core Engine