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Compound Detail

CHEMBL4075790

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CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075790
Phase Preclinical
Structure Type MOL
InChI Key GZSNGNPLURZQGM-CJLVFECKSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
5.75
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35FN4O
MW 462.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

Kd 5 meas. best 5.75
IC50 3 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RecQ-like DNA helicase BLM
CHEMBL1293237
 IC50 6.02 5.7467 950.0 3
RecQ-like DNA helicase BLM
CHEMBL1293237
 Kd 5.75 5.354 1800.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RecQ-like DNA helicase BLM IC50 = 950.0 nM 6.02 Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21... 30827110
RecQ-like DNA helicase BLM IC50 = 1500.0 nM 5.82 Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed i... 32697083
RecQ-like DNA helicase BLM Kd = 1800.0 nM 5.75 Binding affinity to His-tagged BLM (642 to 1296 residues) (unknown origin) expre... 30827110
RecQ-like DNA helicase BLM IC50 = 3950.0 nM 5.4 Inhibition of 5'-biotin labeled duplex forked-DNA binding to BLM (unknown origin... 30827110
RecQ-like DNA helicase BLM Kd = 4900.0 nM 5.31 Binding affinity to His-tagged BLM M1111A mutant (unknown origin) expressed in E... 30827110
RecQ-like DNA helicase BLM Kd = 5000.0 nM 5.3 Binding affinity to His-tagged BLM Y995A mutant (unknown origin) expressed in Es... 30827110
RecQ-like DNA helicase BLM Kd = 6000.0 nM 5.22 Binding affinity to His-tagged BLM E1143A mutant (unknown origin) expressed in E... 30827110
RecQ-like DNA helicase BLM Kd = 6500.0 nM 5.19 Binding affinity to His-tagged BLM I1168A mutant (unknown origin) expressed in E... 30827110

Literature References

PubMed DOI Target Context # Activities
30827110 10.1021/acs.jmedchem.9b00083 RecQ-like DNA helicase BLM 32
30827110 10.1021/acs.jmedchem.9b00083 HCT-116 18
32697083 10.1021/acs.jmedchem.0c00917 RecQ-like DNA helicase BLM 9
28714689 10.1021/acs.jmedchem.7b00421 Unchecked 2
28714689 10.1021/acs.jmedchem.7b00421 Nucleoside diphosphate kinase B 2
30827110 10.1021/acs.jmedchem.9b00083 DNA repair protein RAD51 homolog 1 1
30827110 10.1021/acs.jmedchem.9b00083 DNA 1

Data from ChEMBL 36 via Core Engine