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Compound Detail

CHEMBL4452374

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3NC(=O)CSc3nc5cc(F)ccc5s3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452374
Phase Preclinical
Structure Type MOL
InChI Key IAEGBKHTYNGOTJ-BXUPCQSKSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

881.0
MW (Da)
5.42
ALogP
17
HBA
3
HBD
182.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H37FN2O13S3
MW 880.95
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness 0.13

Activity Summary

IC50 8 meas.

Literature References

PubMed DOI Target Context # Activities
32084316 10.1021/acs.jmedchem.9b01354 HepG2 1
32084316 10.1021/acs.jmedchem.9b01354 L02 1
32084316 10.1021/acs.jmedchem.9b01354 A549 1
32084316 10.1021/acs.jmedchem.9b01354 MRC5 1
32084316 10.1021/acs.jmedchem.9b01354 MCF7 1
32084316 10.1021/acs.jmedchem.9b01354 HMEC 1
32084316 10.1021/acs.jmedchem.9b01354 HeLa 1
32084316 10.1021/acs.jmedchem.9b01354 Unchecked 1

Data from ChEMBL 36 via Core Engine