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Compound Detail

CHEMBL17200

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O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17200
Phase Preclinical
Structure Type MOL
InChI Key DAJQCRGTLOLIJQ-JLHYYAGUSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
4.74
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14O
MW 258.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.13

Activity Summary

IC50 17 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 7.02 7.02 95.5 1
CCRF-CEM
CHEMBL382
 IC50 5.3 5.0233 5000.0 3
L1210
CHEMBL386
 IC50 4.77 4.51 17000.0 6
MCF7
CHEMBL387
 IC50 4.74 4.6333 18200.0 3
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19400.0 1
HT-29
CHEMBL384
 IC50 4.5 4.5 32000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.47 4.47 34100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 95.5 nM 7.02 Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyres... 31803401
CCRF-CEM IC50 = 5000.0 nM 5.3 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20952199
CCRF-CEM IC50 = 12000.0 nM 4.92 Cytotoxicity against human CEM cells after 24 hrs by MTT assay 20952199
CCRF-CEM IC50 = 14000.0 nM 4.85 Cytotoxicity against human CEM cells after 48 hrs by MTT assay 20952199
L1210 IC50 = 17000.0 nM 4.77 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 20952199
MCF7 IC50 = 18200.0 nM 4.74 Cytotoxicity against drug-resistant TCCD-induced human MCF7 cells overexpressing... 31803401
Unchecked IC50 = 19400.0 nM 4.71 Cytotoxicity against drug-resistant human MDA-MB-435/LCC6MDR1 cells assessed as ... 31803401
L1210 IC50 = 20000.0 nM 4.7 Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay 20952199
MCF7 IC50 = 24700.0 nM 4.61 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 31803401
MCF7 IC50 = 28000.0 nM 4.55 Cytotoxicity against human MCF7 cells assessed as cell survival after 24 hrs by ... -
L1210 IC50 = 31000.0 nM 4.51 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay in presence of ... 20952199
HT-29 IC50 = 32000.0 nM 4.5 Cytotoxicity against human HT-29 cells assessed as cell survival after 24 hrs by... -
MDA-MB-231 IC50 = 34100.0 nM 4.47 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 31803401
L1210 IC50 = 37000.0 nM 4.43 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay 20952199
L1210 IC50 = 39000.0 nM 4.41 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay in presence of ... 20952199
L1210 IC50 = 58000.0 nM 4.24 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay in presence of ... 20952199

Literature References

PubMed DOI Target Context # Activities
20952199 10.1016/j.bmc.2010.09.025 L1210 19
31803401 10.1039/C9MD00258H Unchecked 3
- 10.1039/C6MD00456C Nuclear factor erythroid 2-related factor 2 3
20952199 10.1016/j.bmc.2010.09.025 CCRF-CEM 3
12467629 10.1016/s0960-894x(02)00832-6 NON-PROTEIN TARGET 2
31803401 10.1039/C9MD00258H MCF7 2
- 10.1039/C6MD00456C HT-29 2
- 10.1039/C6MD00456C MCF7 2
23639652 10.1016/j.ejmech.2013.04.018 Tyrosine-protein phosphatase YopH 2
31803401 10.1039/C9MD00258H MDA-MB-231 1
- 10.1039/C6MD00456C Salmonella typhimurium 1
- 10.1039/C6MD00456C HK-2 1
22136336 10.1021/jm2012062 Low molecular weight protein-tyrosine phosphatase A 1
- 10.1007/s00044-011-9733-y OVCAR 1
- 10.1007/s00044-011-9733-y IMR-32 1
- 10.1007/s00044-011-9733-y HEp-2 1
- 10.1007/s00044-011-9733-y Staphylococcus aureus 1
- 10.1007/s00044-011-9733-y Escherichia coli 1
- 10.1007/s00044-011-9733-y Pseudomonas aeruginosa 1
22136336 10.1021/jm2012062 No relevant target 1

Data from ChEMBL 36 via Core Engine