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Compound Detail

CHEMBL3585497

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COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN(C)C)CC2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585497
Phase Preclinical
Structure Type MOL
InChI Key CHTVYFILRPMVNL-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.06
ALogP
6
HBA
0
HBD
66.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.69

Activity Summary

IC50 8 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Detroit 551
CHEMBL614284
 IC50 5.55 5.55 2840.0 1
NCI-H1299
CHEMBL612255
 IC50 5.24 5.24 5790.0 1
MDA-MB-231
CHEMBL400
 IC50 5.18 5.18 6610.0 1
AGS
CHEMBL613860
 IC50 5.09 5.09 8110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.94 4.86 11470.0 2
HeLa
CHEMBL399
 IC50 4.93 4.93 11660.0 1
SAS
CHEMBL1075569
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Detroit 551 IC50 = 2840.0 nM 5.55 Antiproliferative activity against human Detroit 551 cells incubated for 72 hrs ... -
NCI-H1299 IC50 = 5790.0 nM 5.24 Antiproliferative activity against human H1299 cells incubated for 72 hrs by MTT... -
MDA-MB-231 IC50 = 6610.0 nM 5.18 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... -
AGS IC50 = 8110.0 nM 5.09 Antiproliferative activity against human AGS cells incubated for 72 hrs by MTT a... -
NON-PROTEIN TARGET IC50 = 11470.0 nM 4.94 Antiproliferative activity against human 786-O cells incubated for 72 hrs by MTT... -
HeLa IC50 = 11660.0 nM 4.93 Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... -
NON-PROTEIN TARGET IC50 = 16610.0 nM 4.78 Antiproliferative activity against human SKHep cells incubated for 72 hrs by MTT... -
SAS IC50 = 17000.0 nM 4.77 Antiproliferative activity against human SAS cells incubated for 72 hrs by MTT a... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00133H NON-PROTEIN TARGET 2
- 10.1039/C4MD00133H Detroit 551 1
- 10.1039/C4MD00133H NCI-H1299 1
- 10.1039/C4MD00133H MDA-MB-231 1
- 10.1039/C4MD00133H AGS 1
- 10.1039/C4MD00133H SAS 1
- 10.1039/C4MD00133H HeLa 1

Data from ChEMBL 36 via Core Engine