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Compound Detail

CHEMBL4744197

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CC[C@H](C)[C@H](NC(=S)NC(=O)c1cccnc1)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744197
Phase Preclinical
Structure Type MOL
InChI Key ZZZGQDRUABXODB-JTQWNNDASA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

625.7
MW (Da)
3.74
ALogP
10
HBA
2
HBD
141.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H31N5O6S
MW 625.71
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.05

Activity Summary

IC50 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.5 7.5 31.8 1
Hep 3B2
CHEMBL4296437
 IC50 7.34 7.34 45.3 1
KB
CHEMBL398
 IC50 7.15 7.15 70.2 1
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1
MDA-MB-231
CHEMBL400
 IC50 6.41 6.41 388.0 1
MCF7
CHEMBL387
 IC50 6.12 6.12 762.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 31.8 nM 7.5 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
Hep 3B2 IC50 = 45.3 nM 7.34 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
KB IC50 = 70.2 nM 7.15 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 80.0 nM 7.1 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MDA-MB-231 IC50 = 388.0 nM 6.41 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457
MCF7 IC50 = 762.5 nM 6.12 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457

Literature References

PubMed DOI Target Context # Activities
31881457 10.1016/j.ejmech.2019.111971 Hep 3B2 1
31881457 10.1016/j.ejmech.2019.111971 MCF7 1
31881457 10.1016/j.ejmech.2019.111971 A549 1
31881457 10.1016/j.ejmech.2019.111971 KB 1
31881457 10.1016/j.ejmech.2019.111971 MDA-MB-231 1
31881457 10.1016/j.ejmech.2019.111971 Unchecked 1

Data from ChEMBL 36 via Core Engine