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Compound Detail

CHEMBL2323922

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COc1cc(C(=O)c2nc(-c3ccc(Cl)cc3)c[nH]2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323922
Phase Preclinical
Structure Type MOL
InChI Key CWKHXSNPJDVUBV-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
3.99
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN2O4
MW 372.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.17

Activity Summary

IC50 8 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 7.66 7.66 22.0 1
PPC-1
CHEMBL1626502
 IC50 7.29 7.29 51.0 1
A-375
CHEMBL613859
 IC50 7.29 7.29 51.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.2 7.16 63.0 2
PC-3
CHEMBL390
 IC50 7.19 7.19 64.0 1
MDA-MB-435
CHEMBL614697
 IC50 6.97 6.97 106.0 1
DU-145
CHEMBL613508
 IC50 6.9 6.9 125.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 22.0 nM 7.66 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
A-375 IC50 = 51.0 nM 7.29 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
PPC-1 IC50 = 51.0 nM 7.29 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
NON-PROTEIN TARGET IC50 = 63.0 nM 7.2 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
PC-3 IC50 = 64.0 nM 7.19 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
NON-PROTEIN TARGET IC50 = 75.0 nM 7.12 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
MDA-MB-435 IC50 = 106.0 nM 6.97 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
DU-145 IC50 = 125.0 nM 6.9 Cytotoxicity against human DU145 cells assessed as growth inhibition after 96 hr... 23547728

Literature References

PubMed DOI Target Context # Activities
23547728 10.1021/jm4001117 NON-PROTEIN TARGET 2
23547728 10.1021/jm4001117 MDA-MB-435 1
23547728 10.1021/jm4001117 A-375 1
23547728 10.1021/jm4001117 DU-145 1
23547728 10.1021/jm4001117 PPC-1 1
23547728 10.1021/jm4001117 PC-3 1
23547728 10.1021/jm4001117 LNCaP 1

Data from ChEMBL 36 via Core Engine