Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JRJRNQAISDPOLE-LGJNPRDNSA-N
Smiles CCO\C=N\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1
InChI
InChI=1S/C22H16ClN3O2/c1-2-27-13-26-22-18(12-24)19(14-5-8-16(23)9-6-14)17-10-7-15-4-3-11-25-20(15)21(17)28-22/h3-11,13,19H,2H2,1H3/b26-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16ClN3O2
Molecular Weight 389.83
AlogP 4.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 67.5
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT assay Homo sapiens 31.1 ug.mL-1
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 1.56 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 97.56 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 3.125 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 91.04 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 6.25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 86.63 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 12.5 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 72.28 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 57.12 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 39.44 %
Cytotoxicity against Homo sapiens (human) HCT cells after 48 hr by MTT assay Homo sapiens 25.7 ug.mL-1
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 1.56 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 93.44 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 6.25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 73.26 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 3.125 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 81.71 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 12.5 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 67.08 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 51.42 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 23.85 %
Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay Homo sapiens 45.4 ug.mL-1
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 1.56 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 98.31 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 3.125 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 92.96 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 12.5 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 74.18 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 6.25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 81.37 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 42.96 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 67.07 %

Cross References

Resources Reference
ChEMBL CHEMBL2282599
PubChem 76316253