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Compound Detail

CHEMBL5275433

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

Basic Information

ChEMBL ID CHEMBL5275433
Phase Preclinical
Structure Type MOL
InChI Key VUJBZCVELMXIJA-KSALAWOASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

777.0
MW (Da)
9.65
ALogP
10
HBA
3
HBD
177.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H64N4O8
MW 777.02
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 1.58

Activity Summary

IC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.4 4.4 39500.0 1
HT-29
CHEMBL384
 IC50 4.34 4.34 45200.0 1
HepG2
CHEMBL395
 IC50 4.01 4.01 98500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 39500.0 nM 4.4 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 36542806
HT-29 IC50 = 45200.0 nM 4.34 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36542806
HepG2 IC50 = 98500.0 nM 4.01 Cytotoxicity against human HepG2 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