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Compound Detail

CHEMBL306688

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Cc1cc(NC(=O)NC(=O)c2ccccc2N(C)C)ccc1Oc1ncc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306688
Phase Preclinical
Structure Type MOL
InChI Key JNGQUJZDVFZPEN-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

470.3
MW (Da)
4.37
ALogP
6
HBA
2
HBD
96.5
PSA (Ų)
0.58
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 C21H20BrN5O3
MW 470.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.77

Activity Summary

IC50 11 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAPC4
CHEMBL613292
 IC50 6.6 6.6 250.0 1
LNCaP
CHEMBL612518
 IC50 6.3 6.3 500.0 1
PANC-1
CHEMBL614139
 IC50 6.16 6.16 700.0 1
Panc430
CHEMBL614673
 IC50 6.1 6.1 800.0 1
ASPC1
CHEMBL612588
 IC50 6.07 6.07 850.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.07 6.07 850.0 1
Panc203
CHEMBL612584
 IC50 6.02 6.02 950.0 1
Hs 766
CHEMBL612597
 IC50 6.0 6.0 1000.0 1
CWR22R
CHEMBL612657
 IC50 6.0 6.0 1000.0 1
HuCCT-1
CHEMBL614581
 IC50 6.0 6.0 1000.0 1
Panc1005
CHEMBL612583
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAPC4 IC50 = 250.0 nM 6.6 Cytotoxicity against human LAPC4 cell line by MTT assay 16570932
LNCaP IC50 = 500.0 nM 6.3 Cytotoxicity against human LnCaP cell line by MTT assay 16570932
PANC-1 IC50 = 700.0 nM 6.16 Cytotoxicity against human Panc1 cell line by MTT assay 16570932
Panc430 IC50 = 800.0 nM 6.1 Cytotoxicity against human Panc430 cell line by MTT assay 16570932
ASPC1 IC50 = 850.0 nM 6.07 Cytotoxicity against human ASPC1 cell line by MTT assay 16570932
MIA PaCa-2 IC50 = 850.0 nM 6.07 Cytotoxicity against human Miapaca2 cell line by MTT assay 16570932
Panc203 IC50 = 950.0 nM 6.02 Cytotoxicity against human Panc203 cell line by MTT assay 16570932
HuCCT-1 IC50 = 1000.0 nM 6.0 Inhibitory concentration of compound against growth of human HuCCT-1 cell line 15081011
Hs 766 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HS766 cell line by MTT assay 16570932
CWR22R IC50 = 1000.0 nM 6.0 Cytotoxicity against human CWR22R cell line by MTT assay 16570932
Panc1005 IC50 = 5000.0 nM 5.3 Cytotoxicity against human Panc1005 cell line by MTT assay 16570932

Literature References

PubMed DOI Target Context # Activities
16570932 10.1021/jm051261s MCF7 3
30093346 10.1016/j.bmc.2018.07.013 Toll-like receptor 1/2 2
15081011 10.1016/j.bmcl.2004.02.019 HuCCT-1 1
16570932 10.1021/jm051261s Panc203 1
16570932 10.1021/jm051261s PANC-1 1
16570932 10.1021/jm051261s ASPC1 1
16570932 10.1021/jm051261s Panc430 1
16570932 10.1021/jm051261s Panc1005 1
16570932 10.1021/jm051261s MIA PaCa-2 1
16570932 10.1021/jm051261s Hs 766 1
16570932 10.1021/jm051261s CWR22R 1
16570932 10.1021/jm051261s LNCaP 1
16570932 10.1021/jm051261s LAPC4 1

Data from ChEMBL 36 via Core Engine