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Compound Detail

CHEMBL405532

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4)cccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405532
Phase Preclinical
Structure Type MOL
InChI Key PMAYIZIIHIVPPX-JBYBKPQOSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

689.6
MW (Da)
1.10
ALogP
14
HBA
6
HBD
236.2
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31N3O13
MW 689.63
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness 0.81

Activity Summary

IC50 10 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.54 7.75 2.9 2
HT-29
CHEMBL384
 IC50 8.18 7.5 6.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.11 7.415 7.8 2
COLO 205
CHEMBL614561
 IC50 8.1 7.4 8.0 2
NCI-H928
CHEMBL614785
 IC50 8.1 7.31 7.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2.9 nM 8.54 Cytotoxicity in the presence of beta-Glucuronidase (betaG, 5 micro g/ml) towards... 10479293
HT-29 IC50 = 6.6 nM 8.18 Cytotoxicity in the presence of beta-Glucuronidase (betaG, 5 micro g/ml) towards... 10479293
NON-PROTEIN TARGET IC50 = 7.8 nM 8.11 Cytotoxicity in the presence of beta-Glucuronidase (betaG, 5 micro g/ml) towards... 10479293
COLO 205 IC50 = 8.0 nM 8.1 Cytotoxicity in the presence of beta-Glucuronidase (betaG, 5 micro g/ml) towards... 10479293
NCI-H928 IC50 = 7.9 nM 8.1 Cytotoxicity in the presence of beta-Glucuronidase (betaG, 5 micro g/ml) towards... 10479293
HepG2 IC50 = 110.0 nM 6.96 Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]... 10479293
HT-29 IC50 = 150.0 nM 6.82 Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]... 10479293
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]... 10479293
COLO 205 IC50 = 200.0 nM 6.7 Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]... 10479293
NCI-H928 IC50 = 300.0 nM 6.52 Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]... 10479293

Literature References

PubMed DOI Target Context # Activities
10479293 10.1021/jm990124q ADMET 4
18318465 10.1021/jm701151c Unchecked 3
10479293 10.1021/jm990124q No relevant target 2
10479293 10.1021/jm990124q COLO 205 2
10479293 10.1021/jm990124q NON-PROTEIN TARGET 2
10479293 10.1021/jm990124q HepG2 2
10479293 10.1021/jm990124q HT-29 2
10479293 10.1021/jm990124q NCI-H928 2

Data from ChEMBL 36 via Core Engine