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Compound Detail

CHEMBL3585492

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

Basic Information

ChEMBL ID CHEMBL3585492
Phase Preclinical
Structure Type MOL
InChI Key PMUCSJCBCXSQLR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
2.25
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O3
MW 473.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.84

Activity Summary

IC50 8 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Detroit 551
CHEMBL614284
 IC50 5.34 5.34 4590.0 1
MDA-MB-231
CHEMBL400
 IC50 5.21 5.21 6150.0 1
NCI-H1299
CHEMBL612255
 IC50 5.19 5.19 6480.0 1
HeLa
CHEMBL399
 IC50 5.09 5.09 8170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.03 4.91 9370.0 2
AGS
CHEMBL613860
 IC50 4.85 4.85 14120.0 1
SAS
CHEMBL1075569
 IC50 4.71 4.71 19500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Detroit 551 IC50 = 4590.0 nM 5.34 Antiproliferative activity against human Detroit 551 cells incubated for 72 hrs ... -
MDA-MB-231 IC50 = 6150.0 nM 5.21 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... -
NCI-H1299 IC50 = 6480.0 nM 5.19 Antiproliferative activity against human H1299 cells incubated for 72 hrs by MTT... -
HeLa IC50 = 8170.0 nM 5.09 Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... -
NON-PROTEIN TARGET IC50 = 9370.0 nM 5.03 Antiproliferative activity against human 786-O cells incubated for 72 hrs by MTT... -
AGS IC50 = 14120.0 nM 4.85 Antiproliferative activity against human AGS cells incubated for 72 hrs by MTT a... -
NON-PROTEIN TARGET IC50 = 16030.0 nM 4.79 Antiproliferative activity against human SKHep cells incubated for 72 hrs by MTT... -
SAS IC50 = 19500.0 nM 4.71 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