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Compound Detail

CHEMBL302363

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COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302363
Phase Preclinical
Structure Type MOL
InChI Key RLIOMPPDIFYGQG-MOPGFXCFSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

548.0
MW (Da)
5.40
ALogP
6
HBA
1
HBD
91.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30ClN3O5
MW 548.04
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.10

Activity Summary

IC50 9 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 10.92 10.92 0.0 1
WiDr
CHEMBL614647
 IC50 10.85 10.85 0.0 1
HT-29
CHEMBL384
 IC50 10.68 10.68 0.0 1
SK-OV-3
CHEMBL614925
 IC50 10.68 10.265 0.0 2
EMT6
CHEMBL614294
 IC50 10.52 10.52 0.0 1
COLO 205
CHEMBL614561
 IC50 10.43 10.43 0.0 1
UV4
CHEMBL612800
 IC50 10.13 10.13 0.1 1
CHO-AA8
CHEMBL614555
 IC50 9.89 9.89 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 0.012 nM 10.92 In vitro cytotoxicity against human tumor SiHa cell line was measured as concent... 12747786
WiDr IC50 = 0.014 nM 10.85 In vitro cytotoxicity against human tumor WiDr cell line was measured as concent... 12747786
HT-29 IC50 = 0.021 nM 10.68 In vitro cytotoxicity against human tumor HT-29 cell line was measured as concen... 12747786
SK-OV-3 IC50 = 0.021 nM 10.68 In vitro cytotoxicity against human tumor SKOV3 cell line was measured as concen... 12747786
EMT6 IC50 = 0.03 nM 10.52 In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after... 12747786
COLO 205 IC50 = 0.037 nM 10.43 In vitro cytotoxicity against human tumor COLO 205 cell line was measured as con... 12747786
UV4 IC50 = 0.074 nM 10.13 In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c... 12747786
CHO-AA8 IC50 = 0.13 nM 9.89 In vitro cellular toxicity against chinese hamster AA8 cell line after 4 hr of c... 12747786
SK-OV-3 IC50 = 0.14 nM 9.85 In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after... 12747786

Literature References

PubMed DOI Target Context # Activities
12747786 10.1021/jm020526p Mus musculus 3
12747786 10.1021/jm020526p SK-OV-3 2
12747786 10.1021/jm020526p Unchecked 2
12747786 10.1021/jm020526p CHO-AA8 1
12747786 10.1021/jm020526p UV4 1
12747786 10.1021/jm020526p EMT6 1
12747786 10.1021/jm020526p Panel (Carcinoma cell lines) 1
12747786 10.1021/jm020526p Nucleic Acid 1
12747786 10.1021/jm020526p COLO 205 1
12747786 10.1021/jm020526p HT-29 1
12747786 10.1021/jm020526p WiDr 1
12747786 10.1021/jm020526p SiHa 1

Data from ChEMBL 36 via Core Engine