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Compound Detail

CHEMBL1917198

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CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917198
Phase Preclinical
Structure Type MOL
InChI Key TUNHCPZKNYPWTH-KTKRTIGZSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
7.56
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.12
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38O4
MW 438.61
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.77

Activity Summary

IC50 17 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.17 6.15 680.0 4
DNA polymerase kappa
CHEMBL5365
 IC50 5.09 5.09 8100.0 1
DNA polymerase eta
CHEMBL5542
 IC50 5.08 5.08 8400.0 1
DNA polymerase iota
CHEMBL5159
 IC50 5.06 5.06 8700.0 1
DNA polymerase lambda
CHEMBL5367
 IC50 4.99 4.99 10200.0 1
DNA-directed DNA/RNA polymerase mu
CHEMBL1914260
 IC50 4.97 4.97 10800.0 1
DNA polymerase beta
CHEMBL4343
 IC50 4.94 4.94 11500.0 1
DNA nucleotidylexotransferase
CHEMBL5289
 IC50 4.92 4.92 11900.0 1
MCF7
CHEMBL387
 IC50 4.21 4.21 61000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.21 4.12 61000.0 3
SK-MEL-28
CHEMBL614919
 IC50 4.17 4.17 67000.0 1
A549
CHEMBL392
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 680.0 nM 6.17 Inhibition of calf DNA polymerase alpha using poly(dA)/oligo(dT)18 (A/T = 2/1) a... 21903399
Unchecked IC50 = 700.0 nM 6.16 Inhibition of human DNA polymerase epsilon using poly(dA)/oligo(dT)18 (A/T = 2/1... 21903399
Unchecked IC50 = 720.0 nM 6.14 Inhibition of histidine-tagged human DNA polymerase gamma using poly(dA)/oligo(d... 21903399
Unchecked IC50 = 740.0 nM 6.13 Inhibition of human DNA polymerase delta using poly(dA)/oligo(dT)18 (A/T = 2/1) ... 21903399
DNA polymerase kappa IC50 = 8100.0 nM 5.09 Inhibition of C-terminal His6-tagged human DNA polymerase kappa (amino acids 1 t... 21903399
DNA polymerase eta IC50 = 8400.0 nM 5.08 Inhibition of C-terminal His6-tagged human DNA polymerase eta (amino acids 1 to ... 21903399
DNA polymerase iota IC50 = 8700.0 nM 5.06 Inhibition of C-terminal His6-tagged mouse DNA polymerase iota using poly(dA)/ol... 21903399
DNA polymerase lambda IC50 = 10200.0 nM 4.99 Inhibition of His-tagged human DNA polymerase lambda using poly(dA)/oligo(dT)18 ... 21903399
DNA-directed DNA/RNA polymerase mu IC50 = 10800.0 nM 4.97 Inhibition of His-tagged human DNA polymerase mu using poly(dA)/oligo(dT)18 (A/T... 21903399
DNA polymerase beta IC50 = 11500.0 nM 4.94 Inhibition of rat pol beta using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as th... 21903399
DNA nucleotidylexotransferase IC50 = 11900.0 nM 4.92 Inhibition of calf thymus TdT using oligo(dT)18 (3'-OH) and dTTP as the DNA temp... 21903399
MCF7 IC50 = 61000.0 nM 4.21 Growth inhibition of human MCF7 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 61000.0 nM 4.21 Growth inhibition of mouse B16F10 cells by MTT assay 26706169
SK-MEL-28 IC50 = 67000.0 nM 4.17 Growth inhibition of human SK-MEL-28 cells by MTT assay 26706169
A549 IC50 = 77000.0 nM 4.11 Growth inhibition of human A549 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 77000.0 nM 4.11 Growth inhibition of human Hs683 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 91000.0 nM 4.04 Growth inhibition of human U373 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 HCT-116 4
26706169 10.1016/j.bmcl.2015.12.017 NON-PROTEIN TARGET 3
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase lambda 3
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase kappa 3
21903399 10.1016/j.bmc.2011.08.023 RAW264.7 2
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase eta 1
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase iota 1
21903399 10.1016/j.bmc.2011.08.023 DNA nucleotidylexotransferase 1
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase I, thermostable 1
21903399 10.1016/j.bmc.2011.08.023 DNA-directed DNA polymerase 1
21903399 10.1016/j.bmc.2011.08.023 Human immunodeficiency virus type 1 reverse transcriptase 1
21903399 10.1016/j.bmc.2011.08.023 T7 RNA polymerase 1
21903399 10.1016/j.bmc.2011.08.023 Inosine-5'-monophosphate dehydrogenase 2 1
21903399 10.1016/j.bmc.2011.08.023 Polynucleotide kinase 1
21903399 10.1016/j.bmc.2011.08.023 Nucleic Acid 1
21903399 10.1016/j.bmc.2011.08.023 DNA-directed DNA/RNA polymerase mu 1
21903399 10.1016/j.bmc.2011.08.023 Mus musculus 1
21903399 10.1016/j.bmc.2011.08.023 Deoxyribonuclease-1 1
26706169 10.1016/j.bmcl.2015.12.017 No relevant target 1

Data from ChEMBL 36 via Core Engine