Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL441158

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441158
Phase Preclinical
Structure Type MOL
InChI Key WXIVYIYCEBUEHL-RTQGILJWSA-N
18
Targets
20
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1221.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C60H76N12O16
MW 1221.34

Activity Summary

IC50 19 meas. best 10.7
Kd 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 10.7 10.7 0.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.89 9.89 0.1 1
PC-3
CHEMBL390
 IC50 9.7 9.7 0.2 1
SiHa
CHEMBL612542
 IC50 9.52 9.52 0.3 1
B16
CHEMBL381
 IC50 9.4 9.4 0.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.4 8.7 0.4 2
MOLT-4
CHEMBL614177
 IC50 9.15 9.15 0.7 1
HT-29
CHEMBL384
 IC50 9.0 9.0 1.0 1
BT-549
CHEMBL614072
 IC50 9.0 9.0 1.0 1
OVCAR-3
CHEMBL614213
 IC50 9.0 8.7 1.0 2
SK-MEL-28
CHEMBL614919
 IC50 9.0 9.0 1.0 1
EBC-1
CHEMBL4296411
 IC50 8.85 8.85 1.4 1
IGROV-1
CHEMBL613984
 IC50 8.8 8.8 1.6 1
786-0
CHEMBL613102
 IC50 8.1 8.1 8.0 1
H322
CHEMBL614573
 IC50 7.7 7.7 20.0 1
HL-60
CHEMBL383
 IC50 7.1 7.1 80.0 1
MCF7
CHEMBL387
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 Kd 6.44 6.44 360.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.02 nM 10.7 The compound was tested in vitro for cytotoxic activity against L1210 cell line ... -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 0.13 nM 9.89 Inhibition of HIV-1 reverse transcriptase incubated for 90 mins by liquid scinti... 33609889
PC-3 IC50 = 0.2 nM 9.7 The compound was tested in vitro for cytotoxic activity against PC-3 cell line (... -
SiHa IC50 = 0.3 nM 9.52 The compound was tested in vitro for cytotoxic activity against SIHA cell line (... -
B16 IC50 = 0.4 nM 9.4 The compound was tested in vitro for cytotoxic activity against B-16 cell line (... -
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 The compound was tested in vitro for cytotoxic activity against M24-MET cell lin... -
MOLT-4 IC50 = 0.7 nM 9.15 The compound was tested in vitro for cytotoxic activity against Molt-4 cell line... -
OVCAR-3 IC50 = 1.0 nM 9.0 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell growth i... 37307297
HT-29 IC50 = 1.0 nM 9.0 The compound was tested in vitro for cytotoxic activity against HT-29 cell line ... -
BT-549 IC50 = 1.0 nM 9.0 The compound was tested in vitro for cytotoxic activity against BT-549 cell line... -
SK-MEL-28 IC50 = 1.0 nM 9.0 The compound was tested in vitro for cytotoxic activity against SK-MEL 28 cell l... -
EBC-1 IC50 = 1.4 nM 8.85 Cytotoxicity against human EBC-1 cells assessed as inhibition of cell growth inc... 37307297
IGROV-1 IC50 = 1.6 nM 8.8 Cytotoxicity against human IGROV-1 cells assessed as inhibition of cell growth i... 37307297
OVCAR-3 IC50 = 4.0 nM 8.4 The compound was tested in vitro for cytotoxic activity against OVCAR-3 cell lin... -
786-0 IC50 = 8.0 nM 8.1 The compound was tested in vitro for cytotoxic activity against 786-O cell line ... -
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 The compound was tested in vitro for cytotoxic activity against UCLA-P3 cell lin... -
H322 IC50 = 20.0 nM 7.7 The compound was tested in vitro for cytotoxic activity against H 322 cell line ... -
HL-60 IC50 = 80.0 nM 7.1 The compound was tested in vitro for cytotoxic activity against HL-60 cell line ... -
MCF7 IC50 = 300.0 nM 6.52 The compound was tested in vitro for cytotoxic activity against MCF-7 cell line ... -
Unchecked Kd = 360.0 nM 6.44 Binding affinity to biotinylated hairpin DNA (unknown origin) assessed as bindin... 37307297

Literature References

PubMed DOI Target Context # Activities
37307297 10.1021/acs.jmedchem.3c00760 Unchecked 2
37307297 10.1021/acs.jmedchem.3c00760 ADMET 2
- 10.1016/S0960-894X(97)00129-7 NON-PROTEIN TARGET 2
- 10.1016/S0960-894X(97)00129-7 SiHa 1
37307297 10.1021/acs.jmedchem.3c00760 No relevant target 1
37307297 10.1021/acs.jmedchem.3c00760 IGROV-1 1
37307297 10.1021/acs.jmedchem.3c00760 EBC-1 1
37307297 10.1021/acs.jmedchem.3c00760 OVCAR-3 1
33609889 10.1016/j.ejmech.2021.113220 Human immunodeficiency virus type 1 reverse transcriptase 1
- 10.1016/S0960-894X(97)00129-7 HT-29 1
- 10.1016/S0960-894X(97)00129-7 H322 1
- 10.1016/S0960-894X(97)00129-7 786-0 1
- 10.1016/S0960-894X(97)00129-7 L1210 1
- 10.1016/S0960-894X(97)00129-7 PC-3 1
- 10.1016/S0960-894X(97)00129-7 OVCAR-3 1
- 10.1016/S0960-894X(97)00129-7 MCF7 1
- 10.1016/S0960-894X(97)00129-7 BT-549 1
- 10.1016/S0960-894X(97)00129-7 SK-MEL-28 1
- 10.1016/S0960-894X(97)00129-7 B16 1
- 10.1016/S0960-894X(97)00129-7 HL-60 1

Data from ChEMBL 36 via Core Engine