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Compound Detail

CHEMBL375206

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COc1cc(-c2nncn2-c2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375206
Phase Preclinical
Structure Type MOL
InChI Key TXHKYLOYOGMNFE-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.45
ALogP
7
HBA
0
HBD
63.3
PSA (Ų)
0.54
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 C20H20N4O3
MW 364.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 11 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.68 8.68 2.1 5
HCT-116
CHEMBL394
 IC50 8.13 8.13 7.4 1
HeLa
CHEMBL399
 IC50 8.06 8.06 8.7 1
ADMET
CHEMBL612558
 IC50 8.0 7.84 9.9 2
ZR-75-1
CHEMBL614393
 IC50 7.62 7.62 23.8 1
Tubulin
CHEMBL2095182
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.1 nM 8.68 Cytotoxicity against Breast cancer cells (unknown origin) assessed as reduction ... 33479639
Unchecked IC50 = 2.1 nM 8.68 Cytotoxicity against Ovarian cancer cell line (unknown origin) assessed as reduc... 33479639
Unchecked IC50 = 2.1 nM 8.68 Cytotoxicity against Cervical carcinoma cell line (unknown origin) assessed as r... 33479639
Unchecked IC50 = 2.1 nM 8.68 Cytotoxicity against Prostate tumor cell line (unknown origin) assessed as reduc... 33479639
Unchecked IC50 = 2.1 nM 8.68 Cytotoxicity against Leukemia cell line (unknown origin) assessed as reduction i... 33479639
HCT-116 IC50 = 7.39 nM 8.13 Cytotoxicity against HCT116 cell line 17249649
HeLa IC50 = 8.73 nM 8.06 Cytotoxicity against HeLa cell line 17249649
ADMET IC50 = 9.9 nM 8.0 Cytotoxicity against KB-3-1 cell line 17249649
ADMET IC50 = 20.8 nM 7.68 Cytotoxicity against P-glycoprotein-overexpressing KB-V1 cell line 17249649
ZR-75-1 IC50 = 23.8 nM 7.62 Cytotoxicity against ZR-75-1 cell line 17249649
Tubulin IC50 = 3000.0 nM 5.52 Inhibition of tubulin polymerization 17249649

Literature References

PubMed DOI Target Context # Activities
33479639 10.1039/c9md00458k Unchecked 5
17249649 10.1021/jm061142s NON-PROTEIN TARGET 4
17249649 10.1021/jm061142s ADMET 2
17249649 10.1021/jm061142s HOP-62 1
17249649 10.1021/jm061142s HCC 2998 1
17249649 10.1021/jm061142s COLO 205 1
17249649 10.1021/jm061142s NCI-H522 1
17249649 10.1021/jm061142s NCI-H460 1
17249649 10.1021/jm061142s NCI-H322M 1
17249649 10.1021/jm061142s NCI-H23 1
17249649 10.1021/jm061142s NCI-H226 1
17249649 10.1021/jm061142s HOP-92 1
17249649 10.1021/jm061142s HCT-116 1
17249649 10.1021/jm061142s EKVX 1
17249649 10.1021/jm061142s A549 1
17249649 10.1021/jm061142s K562 1
17249649 10.1021/jm061142s HL-60 1
17249649 10.1021/jm061142s CCRF-CEM 1
17249649 10.1021/jm061142s Tubulin 1
17249649 10.1021/jm061142s HeLa 1

Data from ChEMBL 36 via Core Engine