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Compound Detail

CHEMBL4742027

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CC[C@@]1(OC(=O)[C@H](C)NC(=S)NC(=O)c2ccc(F)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742027
Phase Preclinical
Structure Type MOL
InChI Key JYLTXRPPQWQXQB-ZYSBOAIWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

600.6
MW (Da)
3.46
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25FN4O6S
MW 600.63
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.11

Activity Summary

IC50 6 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 8.64 8.64 2.3 1
A549
CHEMBL392
 IC50 8.37 8.37 4.3 1
KB
CHEMBL398
 IC50 7.62 7.62 24.0 1
MCF7
CHEMBL387
 IC50 7.38 7.38 42.0 1
Unchecked
CHEMBL612545
 IC50 7.32 7.32 47.4 1
MDA-MB-231
CHEMBL400
 IC50 7.02 7.02 96.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 2.3 nM 8.64 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 4.3 nM 8.37 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 24.0 nM 7.62 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
MCF7 IC50 = 42.0 nM 7.38 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
Unchecked IC50 = 47.4 nM 7.32 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MDA-MB-231 IC50 = 96.3 nM 7.02 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457

Literature References

PubMed DOI Target Context # Activities
31881457 10.1016/j.ejmech.2019.111971 ADMET 67
31881457 10.1016/j.ejmech.2019.111971 A549 38
31881457 10.1016/j.ejmech.2019.111971 Hep 3B2 4
31881457 10.1016/j.ejmech.2019.111971 DNA topoisomerase 1 4
31881457 10.1016/j.ejmech.2019.111971 Unchecked 3
31881457 10.1016/j.ejmech.2019.111971 Mus musculus 3
31881457 10.1016/j.ejmech.2019.111971 MCF7 1
31881457 10.1016/j.ejmech.2019.111971 KB 1
31881457 10.1016/j.ejmech.2019.111971 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine