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Compound Detail

CHEMBL1917196

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CCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917196
Phase Preclinical
Structure Type MOL
InChI Key PGQZEUKITDGNDJ-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
5.45
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28O4
MW 356.46
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.55

Activity Summary

IC50 17 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.2 5.1825 6300.0 4
DNA polymerase kappa
CHEMBL5365
 IC50 5.17 5.17 6800.0 1
DNA polymerase lambda
CHEMBL5367
 IC50 5.16 5.16 7000.0 1
DNA polymerase eta
CHEMBL5542
 IC50 5.16 5.16 6900.0 1
DNA polymerase iota
CHEMBL5159
 IC50 5.15 5.15 7100.0 1
DNA polymerase beta
CHEMBL4343
 IC50 5.12 5.12 7600.0 1
DNA-directed DNA/RNA polymerase mu
CHEMBL1914260
 IC50 5.1 5.1 7900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.1 4.7967 8000.0 3
DNA nucleotidylexotransferase
CHEMBL5289
 IC50 5.08 5.08 8400.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.82 4.82 15000.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 24000.0 1
A549
CHEMBL392
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of calf DNA polymerase alpha using poly(dA)/oligo(dT)18 (A/T = 2/1) a... 21903399
Unchecked IC50 = 6500.0 nM 5.19 Inhibition of histidine-tagged human DNA polymerase gamma using poly(dA)/oligo(d... 21903399
Unchecked IC50 = 6600.0 nM 5.18 Inhibition of human DNA polymerase epsilon using poly(dA)/oligo(dT)18 (A/T = 2/1... 21903399
DNA polymerase kappa IC50 = 6800.0 nM 5.17 Inhibition of C-terminal His6-tagged human DNA polymerase kappa (amino acids 1 t... 21903399
Unchecked IC50 = 6900.0 nM 5.16 Inhibition of human DNA polymerase delta using poly(dA)/oligo(dT)18 (A/T = 2/1) ... 21903399
DNA polymerase lambda IC50 = 7000.0 nM 5.16 Inhibition of His-tagged human DNA polymerase lambda using poly(dA)/oligo(dT)18 ... 21903399
DNA polymerase eta IC50 = 6900.0 nM 5.16 Inhibition of C-terminal His6-tagged human DNA polymerase eta (amino acids 1 to ... 21903399
DNA polymerase iota IC50 = 7100.0 nM 5.15 Inhibition of C-terminal His6-tagged mouse DNA polymerase iota using poly(dA)/ol... 21903399
DNA polymerase beta IC50 = 7600.0 nM 5.12 Inhibition of rat pol beta using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as th... 21903399
DNA-directed DNA/RNA polymerase mu IC50 = 7900.0 nM 5.1 Inhibition of His-tagged human DNA polymerase mu using poly(dA)/oligo(dT)18 (A/T... 21903399
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Growth inhibition of mouse B16F10 cells by MTT assay 26706169
DNA nucleotidylexotransferase IC50 = 8400.0 nM 5.08 Inhibition of calf thymus TdT using oligo(dT)18 (3'-OH) and dTTP as the DNA temp... 21903399
SK-MEL-28 IC50 = 15000.0 nM 4.82 Growth inhibition of human SK-MEL-28 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Growth inhibition of human U373 cells by MTT assay 26706169
MCF7 IC50 = 24000.0 nM 4.62 Growth inhibition of human MCF7 cells by MTT assay 26706169
A549 IC50 = 29000.0 nM 4.54 Growth inhibition of human A549 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 29000.0 nM 4.54 Growth inhibition of human Hs683 cells by MTT assay 26706169

Literature References

PubMed DOI Target Context # Activities
21903399 10.1016/j.bmc.2011.08.023 Unchecked 12
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase lambda 3
26706169 10.1016/j.bmcl.2015.12.017 NON-PROTEIN TARGET 3
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase kappa 3
21903399 10.1016/j.bmc.2011.08.023 RAW264.7 3
21903399 10.1016/j.bmc.2011.08.023 Human immunodeficiency virus type 1 reverse transcriptase 1
26706169 10.1016/j.bmcl.2015.12.017 No relevant target 1
26706169 10.1016/j.bmcl.2015.12.017 A549 1
21903399 10.1016/j.bmc.2011.08.023 Deoxyribonuclease-1 1
21903399 10.1016/j.bmc.2011.08.023 Mus musculus 1
21903399 10.1016/j.bmc.2011.08.023 Nucleic Acid 1
21903399 10.1016/j.bmc.2011.08.023 Polynucleotide kinase 1
21903399 10.1016/j.bmc.2011.08.023 Inosine-5'-monophosphate dehydrogenase 2 1
21903399 10.1016/j.bmc.2011.08.023 T7 RNA polymerase 1
21903399 10.1016/j.bmc.2011.08.023 DNA-directed DNA polymerase 1
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase I, thermostable 1
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase iota 1
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase eta 1
21903399 10.1016/j.bmc.2011.08.023 DNA nucleotidylexotransferase 1
21903399 10.1016/j.bmc.2011.08.023 DNA-directed DNA/RNA polymerase mu 1

Data from ChEMBL 36 via Core Engine