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Compound Detail

CHEMBL5273267

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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)CCCCCNc6ccc([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 CHEMBL5273267
Phase Preclinical
Structure Type MOL
InChI Key JJAQARGDUZEKJS-IBWRPXARSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

749.0
MW (Da)
8.87
ALogP
10
HBA
3
HBD
177.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H60N4O8
MW 748.96
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 1.64

Activity Summary

IC50 6 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.31 5.31 4900.0 1
HT-29
CHEMBL384
 IC50 5.18 5.18 6600.0 1
WRL68
CHEMBL612587
 IC50 5.0 5.0 10000.0 1
HepG2
CHEMBL395
 IC50 4.86 4.86 13900.0 1
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 4900.0 nM 5.31 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 36542806
HT-29 IC50 = 6600.0 nM 5.18 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36542806
WRL68 IC50 = 10000.0 nM 5.0 Cytotoxicity against human WRL68 cells assessed as reduction in cell viability i... 36542806
HepG2 IC50 = 13900.0 nM 4.86 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 36542806
Unchecked IC50 = 14800.0 nM 4.83 Cytotoxicity against human pulmonary fibroblast cells assessed as reduction in c... 36542806
Unchecked IC50 = 14700.0 nM 4.83 Cytotoxicity against rat IEC-18 cells assessed as reduction in cell viability in... 36542806

Literature References

PubMed DOI Target Context # Activities
36542806 10.1021/acs.jnatprod.2c00880 B16-F10 6
36542806 10.1021/acs.jnatprod.2c00880 HT-29 6
36542806 10.1021/acs.jnatprod.2c00880 HepG2 6
36542806 10.1021/acs.jnatprod.2c00880 Unchecked 4
36542806 10.1021/acs.jnatprod.2c00880 ADMET 4
36542806 10.1021/acs.jnatprod.2c00880 WRL68 1

Data from ChEMBL 36 via Core Engine