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Compound Detail

CHEMBL308086

DUOCARMYCIN
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COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@]123
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308086
Name DUOCARMYCIN
Phase Preclinical
Structure Type MOL
InChI Key VQNATVDKACXKTF-XELLLNAOSA-N
3
Targets
15
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
2.80
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O7
MW 477.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.23

Activity Summary

IC50 15 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 11.0 10.9 0.0 10
Unchecked
CHEMBL612545
 IC50 10.0 10.0 0.1 1
U138-MG
CHEMBL4296506
 IC50 9.4 9.375 0.4 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7183200.0 hr -
T1/2 10512.0 hr -
T1/2 177.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.01 nM 11.0 In vitro cytotoxicity against L1210 cell line 10743956
L1210 IC50 = 0.01 nM 11.0 In vitro cytotoxicity in L1210 cell lines -
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells 19639994
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells 20171886
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells 19879753
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells 20942408
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells 22650244
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 72 hr... 23627265
L1210 IC50 = 0.01 nM 11.0 Cytotoxicity against mouse L1210 cells assessed as cell growth inhibition 27221071
Unchecked IC50 = 0.1 nM 10.0 Mean concentration required for the compound to inhibit tumor activity in 20 dif... -
L1210 IC50 = 0.1 nM 10.0 In vitro cytotoxicity in L1210 cell lines -
U138-MG IC50 = 0.4 nM 9.4 Cytotoxicity against human U138MG cells assessed as decrease in cell viability a... 29650288
U138-MG IC50 = 0.443 nM 9.35 Anticlonogenic activity against human U138MG cells assessed as decrease in cell ... 29650288

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80168-2 MOLT-4 18
29650288 10.1016/j.bmcl.2018.04.008 U138-MG 17
- 10.1016/S0960-894X(96)00605-1 Nucleic Acid 11
16415862 10.1038/nchembio761 Nucleic Acid 4
- 10.1016/S0960-894X(96)00605-1 ADMET 3
20171886 10.1016/j.bmcl.2010.01.145 Nucleic Acid 2
19639994 10.1021/jm9006214 No relevant target 2
- 10.1016/0960-894X(96)00401-5 L1210 2
19639994 10.1021/jm9006214 L1210 1
- 10.1016/0960-894X(96)00401-5 Unchecked 1
20171886 10.1016/j.bmcl.2010.01.145 L1210 1
- 10.1016/S0960-894X(01)80168-2 Unchecked 1
19879753 10.1016/j.bmcl.2009.10.063 L1210 1
19879753 10.1016/j.bmcl.2009.10.063 Nucleic Acid 1
20381346 10.1016/j.bmcl.2010.03.078 L1210 1
20942408 10.1021/jm1010397 L1210 1
22650244 10.1021/jm300330b L1210 1
23627265 10.1021/jm400413r L1210 1
10743956 10.1016/s0960-894x(00)00042-1 L1210 1
27221071 10.1016/j.bmc.2016.04.050 L1210 1

Data from ChEMBL 36 via Core Engine