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Compound Detail

CHEMBL2426168

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O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426168
Phase Preclinical
Structure Type MOL
InChI Key WMCOYUSJXXCHFH-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

383.3
MW (Da)
4.40
ALogP
5
HBA
2
HBD
79.8
PSA (Ų)
0.66
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 C15H9F4N5OS
MW 383.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.52

Activity Summary

IC50 7 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RecQ-like DNA helicase BLM
CHEMBL1293237
 IC50 5.75 5.14 1800.0 5
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN
CHEMBL2146312
 IC50 5.57 5.435 2700.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RecQ-like DNA helicase BLM IC50 = 1800.0 nM 5.75 Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay 24012121
RecQ-like DNA helicase BLM IC50 = 2150.0 nM 5.67 Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21... 30827110
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN IC50 = 2700.0 nM 5.57 Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay 24012121
RecQ-like DNA helicase BLM IC50 = 3000.0 nM 5.52 Inhibition of BLM helicase (unknown origin) binding to DNA 24856061
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN IC50 = 5000.0 nM 5.3 Inhibition of WRN helicase (unknown origin) 24856061
RecQ-like DNA helicase BLM IC50 = 34820.0 nM 4.46 Inhibition of 5'-biotin labeled duplex forked-DNA binding to BLM (unknown origin... 30827110
RecQ-like DNA helicase BLM IC50 = 50000.0 nM 4.3 Inhibition of BLM helicase (unknown origin) assessed as branch migration activit... 24856061

Literature References

PubMed DOI Target Context # Activities
30827110 10.1021/acs.jmedchem.9b00083 RecQ-like DNA helicase BLM 7
24012121 10.1016/j.bmcl.2013.08.025 Caco-2 2
24856061 10.1016/j.bmcl.2014.04.088 RecQ-like DNA helicase BLM 2
24012121 10.1016/j.bmcl.2013.08.025 No relevant target 1
24012121 10.1016/j.bmcl.2013.08.025 Liver 1
24012121 10.1016/j.bmcl.2013.08.025 Plasma 1
24012121 10.1016/j.bmcl.2013.08.025 RecQ-like DNA helicase BLM 1
24012121 10.1016/j.bmcl.2013.08.025 Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN 1
24012121 10.1016/j.bmcl.2013.08.025 ATP-dependent DNA helicase Q1 1
24012121 10.1016/j.bmcl.2013.08.025 Unchecked 1
24856061 10.1016/j.bmcl.2014.04.088 Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN 1
38295487 10.1016/j.bmc.2024.117588 Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN 1

Data from ChEMBL 36 via Core Engine