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Compound Detail

CHEMBL4787080

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CC[C@@]1(OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=S)NC(=O)c2cccs2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787080
Phase Preclinical
Structure Type MOL
InChI Key CPRZXZBYBSTEMK-AIJWEMPKSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

703.8
MW (Da)
5.09
ALogP
10
HBA
3
HBD
144.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H29N5O6S2
MW 703.80
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -0.12

Activity Summary

IC50 6 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 7.67 7.67 21.4 1
Unchecked
CHEMBL612545
 IC50 7.33 7.33 46.4 1
A549
CHEMBL392
 IC50 7.22 7.22 60.1 1
KB
CHEMBL398
 IC50 6.98 6.98 104.2 1
MDA-MB-231
CHEMBL400
 IC50 6.29 6.29 507.4 1
MCF7
CHEMBL387
 IC50 6.27 6.27 534.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 21.4 nM 7.67 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
Unchecked IC50 = 46.4 nM 7.33 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
A549 IC50 = 60.1 nM 7.22 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 104.2 nM 6.98 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
MDA-MB-231 IC50 = 507.4 nM 6.29 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457
MCF7 IC50 = 534.5 nM 6.27 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