Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004410 0
Target name Tax id
Human immunodeficiency virus type 1 reverse transcriptase 11676.0
521.203
Chemical Representations
InChI InChI=1S/C12H16F2N5O10P3/c13-12(14,31(23,24)25)32(26,27)29-30(21,22)5-28-7-2-1-6(3-7)19-4-16-8-9(19)17-11(15)18-10(8)20/h1-2,4,6-7H,3,5H2,(H,21,22)(H,26,27)(H2,23,24,25)(H3,15,17,18,20)
InChI Key KKHRRYOJOJNVLH-UHFFFAOYSA-N
SMILES Nc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)C2)c(=O)[nH]1
Molecular Formula C12H16F2N5O10P3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.661 Computed by RDKit
Heavy Atom Count 32 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 6 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 240.180 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 25000.0 nM Inhibition of DNA synthesis by HIV reverse transcriptase CHEMBL1135574
Homo sapiens T1/2 = 7.0 hr Half life period in human blood serum was determined at 37 degrees Centigrade CHEMBL1135574
ADMET T1/2 > 24.0 hr Half life period in phosphate buffer (pH 7.5) was determined at 37 degrees Centigrade CHEMBL1135574
MT4 CD50 = 144.0 uM The concentration required to cause a 50% inhibition of cell proliferation was determined in MT-4 cell culture. CHEMBL1135574
MT4 ID50 > 200.0 uM The concentration required to cause a 50% inhibition of HIV reproduction was determined in MT-4 cell culture for free forms CHEMBL1135574
Human immunodeficiency virus 1 IC50 = 25000.0 nM Antiviral activity against HIV1 CHEMBL1136837