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Compound Detail

CHEMBL575109

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C1=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]4O[C@H]14)[C@@H]23)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575109
Phase Preclinical
Structure Type MOL
InChI Key SXCATXRKRRTVTM-QKPAOTATSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
1.79
ALogP
4
HBA
0
HBD
34.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO3
MW 269.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 2.16

Activity Summary

IC50 9 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.62 5.39 2400.0 3
A549
CHEMBL392
 IC50 5.47 5.47 3400.0 1
B16-F10
CHEMBL612656
 IC50 5.34 5.34 4600.0 1
NHDF
CHEMBL614200
 IC50 5.03 5.03 9300.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.02 5.02 9500.0 1
ADMET
CHEMBL612558
 IC50 4.54 4.485 28600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Growth inhibition of proapoptotic stimuli-resistant human U373 cells after 72 hr... 19788245
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Growth inhibition of proapoptotic stimuli-sensitive human Hs683 cells after 72 h... 19788245
A549 IC50 = 3400.0 nM 5.47 Growth inhibition of proapoptotic stimuli-resistant human A549 cells after 72 hr... 19788245
B16-F10 IC50 = 4600.0 nM 5.34 Growth inhibition of proapoptotic stimuli-sensitive mouse B16F10 cells after 72 ... 19788245
NON-PROTEIN TARGET IC50 = 8500.0 nM 5.07 Growth inhibition of proapoptotic stimuli-resistant human OE21 cells after 72 hr... 19788245
NHDF IC50 = 9300.0 nM 5.03 Growth inhibition of human NHDF after 72 hrs by MTT assay 19788245
SK-MEL-28 IC50 = 9500.0 nM 5.02 Growth inhibition of proapoptotic stimuli-resistant human SK-MEL-28 cells after ... 19788245
ADMET IC50 = 28600.0 nM 4.54 Growth inhibition of human WI38 cells after 72 hrs by MTT assay 19788245
ADMET IC50 = 36800.0 nM 4.43 Growth inhibition of human WS1 cells after 72 hrs by MTT assay 19788245

Literature References

PubMed DOI Target Context # Activities
19788245 10.1021/jm901031h NON-PROTEIN TARGET 3
19788245 10.1021/jm901031h ADMET 2
19788245 10.1021/jm901031h A549 1
19788245 10.1021/jm901031h B16-F10 1
19788245 10.1021/jm901031h SK-MEL-28 1
19788245 10.1021/jm901031h NHDF 1

Data from ChEMBL 36 via Core Engine