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Compound Detail

CHEMBL5278898

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CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCNc6ccc([N+](=O)[O-])c7nonc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278898
Phase Preclinical
Structure Type MOL
InChI Key HKAUQJVLKMLDTJ-GJTDDVFNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

851.1
MW (Da)
12.34
ALogP
10
HBA
1
HBD
146.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H70N4O7
MW 851.14
Aromatic Rings 3
Heavy Atoms 62
NP-Likeness 1.27

Activity Summary

IC50 3 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.14 4.14 71600.0 1
B16-F10
CHEMBL612656
 IC50 4.13 4.13 74200.0 1
HT-29
CHEMBL384
 IC50 4.02 4.02 95900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 71600.0 nM 4.14 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 36542806
B16-F10 IC50 = 74200.0 nM 4.13 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 36542806
HT-29 IC50 = 95900.0 nM 4.02 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36542806

Literature References

PubMed DOI Target Context # Activities
36542806 10.1021/acs.jnatprod.2c00880 B16-F10 1
36542806 10.1021/acs.jnatprod.2c00880 HT-29 1
36542806 10.1021/acs.jnatprod.2c00880 HepG2 1

Data from ChEMBL 36 via Core Engine