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Compound Detail

CHEMBL49378

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CCOC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49378
Phase Preclinical
Structure Type MOL
InChI Key IDHGEFGDZPCYJX-GDLZYMKVSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

672.0
MW (Da)
5.88
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37Cl3N4O4
MW 672.05
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.74

Activity Summary

IC50 14 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-188
CHEMBL614906
 IC50 4.76 4.76 17300.0 1
SF-126
CHEMBL614905
 IC50 4.68 4.68 21000.0 1
D283 Med
CHEMBL614476
 IC50 4.6 4.37 25000.0 2
D341 cell line
CHEMBL614478
 IC50 4.6 4.54 25000.0 2
Daoy
CHEMBL612519
 IC50 4.53 4.465 29300.0 2
RG2
CHEMBL614001
 IC50 4.46 4.46 34300.0 1
C6
CHEMBL614657
 IC50 4.36 4.245 43400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-188 IC50 = 17300.0 nM 4.76 The compound was tested for cytotoxicity against SF-188 (human) Glioma cell line... 9171882
SF-126 IC50 = 21000.0 nM 4.68 The compound was tested for cytotoxicity against SF-126 (human) Glioma cell line... 9171882
D341 cell line IC50 = 25000.0 nM 4.6 The compound was tested for cytotoxicity against D341 (human) Glioma cell lines 9171882
D283 Med IC50 = 25000.0 nM 4.6 The compound was tested for cytotoxicity against D283 MR (human) Glioma cell lin... 9171882
Daoy IC50 = 29300.0 nM 4.53 The compound was tested for cytotoxicity against DAOY MR (human) Glioma cell lin... 9171882
D341 cell line IC50 = 32800.0 nM 4.48 The compound was tested for cytotoxicity against D341 MR (human) Glioma cell lin... 9171882
RG2 IC50 = 34300.0 nM 4.46 The compound was tested for cytotoxicity against RG-2 (Rat) Glioma cell lines 9171882
Daoy IC50 = 40000.0 nM 4.4 The compound was tested for cytotoxicity against DAOY(human) Glioma cell lines 9171882
C6 IC50 = 43400.0 nM 4.36 The compound was tested for cytotoxicity against C6 (Rat) Glioma cell lines 9171882
D283 Med IC50 = 72300.0 nM 4.14 The compound was tested for cytotoxicity against D283 (human) Glioma cell lines 9171882
C6 IC50 = 74400.0 nM 4.13 The compound was tested for cytotoxicity against C6-MR (Rat) Glioma cell lines 9171882

Literature References

PubMed DOI Target Context # Activities
9171882 10.1021/jm960592p D341 cell line 6
9171882 10.1021/jm960592p D283 Med 6
9171882 10.1021/jm960592p Daoy 6
9171882 10.1021/jm960592p Translocator protein 3
9171882 10.1021/jm960592p C6 2
9171882 10.1021/jm960592p RG2 1
9171882 10.1021/jm960592p SF-126 1
9171882 10.1021/jm960592p SF-188 1

Data from ChEMBL 36 via Core Engine