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Compound Detail

CHEMBL3908118

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N#Cc1ccc(Cn2cc(C(=O)C(=O)Nc3ccc4ncccc4c3)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3908118
Phase Preclinical
Structure Type MOL
InChI Key XIKNRXYQRLOAQD-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.32
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 C27H18N4O2
MW 430.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

IC50 12 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.76 5.9925 174.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 174.0 nM 6.76 Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 266.0 nM 6.58 Cytotoxicity against human HR cells assessed as reduction in cell growth after 7... -
NON-PROTEIN TARGET IC50 = 279.0 nM 6.55 Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 383.0 nM 6.42 Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 510.0 nM 6.29 Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 640.0 nM 6.19 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 665.0 nM 6.18 Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 665.0 nM 6.18 Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a... -
NON-PROTEIN TARGET IC50 = 4709.0 nM 5.33 Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft... -
NON-PROTEIN TARGET IC50 = 6087.0 nM 5.22 Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth... -
NON-PROTEIN TARGET IC50 = 6397.0 nM 5.19 Cytotoxicity against human A549 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 9630.0 nM 5.02 Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ... -

Data from ChEMBL 36 via Core Engine