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Compound Detail

CHEMBL311864

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CCOc1cc(C(=O)O[C@H](C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311864
Phase Preclinical
Structure Type MOL
InChI Key GMRLTVUVZPIILQ-APWZRJJASA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.35
ALogP
5
HBA
1
HBD
91.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO5
MW 343.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.08

Activity Summary

IC50 5 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 5.85 5.85 1400.0 1
A2780
CHEMBL614004
 IC50 5.75 5.75 1800.0 1
A2780cisR
CHEMBL614023
 IC50 5.46 5.46 3500.0 1
HT-29
CHEMBL384
 IC50 5.37 5.37 4300.0 1
SK-OV-3
CHEMBL614925
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 1400.0 nM 5.85 The compound was evaluated for the cytotoxicity against human CH1 (ovarian) tumo... 10698444
A2780 IC50 = 1800.0 nM 5.75 The compound was evaluated for the cytotoxicity against human A2780 (ovarian) tu... 10698444
A2780cisR IC50 = 3500.0 nM 5.46 The compound was evaluated for the cytotoxicity against human A2780cisR (ovarian... 10698444
HT-29 IC50 = 4300.0 nM 5.37 The compound was evaluated for the cytotoxicity against human HT-29 (colon) tumo... 10698444
SK-OV-3 IC50 = 12000.0 nM 4.92 The compound was evaluated for the cytotoxicity against human SKOV-3 (ovarian) t... 10698444

Literature References

PubMed DOI Target Context # Activities
10698444 10.1016/s0960-894x(99)00663-0 A2780 1
10698444 10.1016/s0960-894x(99)00663-0 A2780cisR 1
10698444 10.1016/s0960-894x(99)00663-0 CH1 1
10698444 10.1016/s0960-894x(99)00663-0 SK-OV-3 1
10698444 10.1016/s0960-894x(99)00663-0 HT-29 1

Data from ChEMBL 36 via Core Engine