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Compound Detail

CHEMBL307572

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COc1cc2c(cc1OCCCCCC(=O)N1C[C@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307572
Phase Preclinical
Structure Type MOL
InChI Key ZKJWSGPAWIGGIX-SFTDATJTSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

576.1
MW (Da)
6.18
ALogP
6
HBA
1
HBD
91.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34ClN3O5
MW 576.09
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.17

Activity Summary

IC50 10 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 9.74 9.74 0.2 1
SiHa
CHEMBL612542
 IC50 9.7 9.7 0.2 1
SK-OV-3
CHEMBL614925
 IC50 9.7 9.11 0.2 2
HT-29
CHEMBL384
 IC50 9.6 9.6 0.2 1
WiDr
CHEMBL614647
 IC50 9.55 9.55 0.3 1
EMT6
CHEMBL614294
 IC50 9.25 9.25 0.6 1
UV4
CHEMBL612800
 IC50 8.82 8.82 1.5 1
CHO-AA8
CHEMBL614555
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 0.18 nM 9.74 In vitro cytotoxicity against human tumor COLO 205 cell line was measured as con... 12747786
SK-OV-3 IC50 = 0.2 nM 9.7 In vitro cytotoxicity against human tumor SKOV3 cell line was measured as concen... 12747786
SiHa IC50 = 0.2 nM 9.7 In vitro cytotoxicity against human tumor SiHa cell line was measured as concent... 12747786
HT-29 IC50 = 0.25 nM 9.6 In vitro cytotoxicity against human tumor HT-29 cell line was measured as concen... 12747786
WiDr IC50 = 0.28 nM 9.55 In vitro cytotoxicity against human tumor WiDr cell line was measured as concent... 12747786
EMT6 IC50 = 0.56 nM 9.25 In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after... 12747786
UV4 IC50 = 1.5 nM 8.82 In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c... 12747786
SK-OV-3 IC50 = 3.0 nM 8.52 In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after... 12747786
CHO-AA8 IC50 = 4.2 nM 8.38 In vitro cellular toxicity against chinese hamster AA8 cell line after 4 hr of c... 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
39068862 10.1016/j.ejmech.2024.116709 EMT6 1

Data from ChEMBL 36 via Core Engine