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Compound Detail

CHEMBL279754

DSB-120
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COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C=N3)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279754
Name DSB-120
Phase Preclinical
Structure Type MOL
InChI Key PXYUMIVMMHXGBH-OALUTQOASA-N
15
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
4.19
ALogP
8
HBA
0
HBD
102.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O6
MW 532.60
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.10

Activity Summary

IC50 28 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LS174T
CHEMBL614097
 IC50 9.33 8.61 0.5 2
SK-OV-3
CHEMBL614925
 IC50 8.2 6.8275 6.3 4
COLO 205
CHEMBL614561
 IC50 8.15 8.15 7.0 1
SiHa
CHEMBL612542
 IC50 8.14 8.14 7.3 1
A2780
CHEMBL614004
 IC50 8.14 7.41 7.2 6
HT-29
CHEMBL384
 IC50 8.06 8.06 8.7 1
WiDr
CHEMBL614647
 IC50 8.0 8.0 10.0 1
CH1
CHEMBL614455
 IC50 7.66 7.57 22.0 4
EMT6
CHEMBL614294
 IC50 7.64 7.64 23.0 1
OVCAR-3
CHEMBL614213
 IC50 7.25 7.25 56.0 1
NCI-N87
CHEMBL614197
 IC50 7.2 7.2 63.0 1
NCI-H226
CHEMBL614740
 IC50 7.16 7.16 70.0 1
UV4
CHEMBL612800
 IC50 7.07 7.07 86.0 1
K562
CHEMBL385
 IC50 6.7 6.65 200.0 2
CHO-AA8
CHEMBL614555
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LS174T IC50 = 0.47 nM 9.33 Cytotoxicity against LS174T human colon cell line after continuous exposure 16290933
SK-OV-3 IC50 = 6.3 nM 8.2 In vitro cytotoxicity against human tumor SKOV3 cell line was measured as concen... 12747786
COLO 205 IC50 = 7.0 nM 8.15 In vitro cytotoxicity against human tumor COLO 205 cell line was measured as con... 12747786
A2780 IC50 = 7.2 nM 8.14 Dose of required to inhibit growth of human ovarian carcinoma (A2780) cell line ... 11597416
A2780 IC50 = 7.2 nM 8.14 In vitro cytotoxicity against. ovarian carcinoma cell line A2780. 10514273
SiHa IC50 = 7.3 nM 8.14 In vitro cytotoxicity against human tumor SiHa cell line was measured as concent... 12747786
A2780 IC50 = 7.2 nM 8.14 Inhibition of cell growth in human ovarian carcinoma cell line (A2780) using the... 11262084
HT-29 IC50 = 8.7 nM 8.06 In vitro cytotoxicity against human tumor HT-29 cell line was measured as concen... 12747786
WiDr IC50 = 10.0 nM 8.0 In vitro cytotoxicity against human tumor WiDr cell line was measured as concent... 12747786
LS174T IC50 = 13.0 nM 7.89 Cytotoxicity against LS174T human colon cell line after 1 hour of exposure 16290933
CH1 IC50 = 22.0 nM 7.66 In vitro cytotoxicity against. ovarian carcinoma cell line CH1cisR (cisplatin re... 10514273
CH1 IC50 = 22.0 nM 7.66 Inhibition of cell growth in human ovarian carcinoma cell line (CH1-cis-R,cispla... 11262084
EMT6 IC50 = 23.0 nM 7.64 In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after... 12747786
CH1 IC50 = 33.0 nM 7.48 Inhibition of cell growth in human ovarian carcinoma cell line (CH1) was determi... 11262084
CH1 IC50 = 33.0 nM 7.48 In vitro cytotoxicity against ovarian carcinoma cell line CH1. 10514273
OVCAR-3 IC50 = 56.0 nM 7.25 Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay 29102228
NCI-N87 IC50 = 63.0 nM 7.2 Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay 29102228
NCI-H226 IC50 = 70.0 nM 7.16 Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... 29102228
UV4 IC50 = 86.0 nM 7.07 In vitro cellular toxicity against chinese hamster UV4 cell line after 4 hr of c... 12747786
SK-OV-3 IC50 = 140.0 nM 6.85 In vitro cellular toxicity against human ovarian carcinoma SKOV3 cell line after... 12747786

Literature References

PubMed DOI Target Context # Activities
14971896 10.1021/jm030897l Nucleic Acid 4
10514273 10.1021/jm981124d Nucleic Acid 4
12747786 10.1021/jm020526p Mus musculus 3
15482951 10.1016/j.bmcl.2004.08.050 Bos taurus 3
11262084 10.1021/jm001064n A2780 2
15109675 10.1016/j.bmcl.2004.02.063 Nucleic Acid 2
11262084 10.1021/jm001064n Unchecked 2
12361394 10.1021/jm020124h Unchecked 2
10514273 10.1021/jm981124d A2780 2
10514273 10.1021/jm981124d CH1 2
11597416 10.1016/s0960-894x(01)00560-1 A2780 2
17113291 10.1016/j.bmcl.2006.10.070 DNA 2
11262084 10.1021/jm001064n CH1 2
12747786 10.1021/jm020526p SK-OV-3 2
16290933 10.1016/j.bmcl.2005.10.017 LS174T 2
12747786 10.1021/jm020526p CHO-AA8 1
12747786 10.1021/jm020526p EMT6 1
12747786 10.1021/jm020526p UV4 1
14971896 10.1021/jm030897l Unchecked 1
14971896 10.1021/jm030897l K562 1

Data from ChEMBL 36 via Core Engine