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Compound Detail

CHEMBL4633662

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CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCl)c(=O)c2cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633662
Phase Preclinical
Structure Type MOL
InChI Key WTSYRNAZXPASJF-JLHYYAGUSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

499.1
MW (Da)
6.21
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36ClFN4O
MW 499.07
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 6.1
Kd 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RecQ-like DNA helicase BLM
CHEMBL1293237
 Kd 6.12 5.7167 760.0 3
RecQ-like DNA helicase BLM
CHEMBL1293237
 IC50 6.1 5.4833 800.0 3
SW480
CHEMBL612544
 IC50 5.35 5.35 4500.0 1
HCT-116
CHEMBL394
 IC50 5.25 5.25 5600.0 1
RKO
CHEMBL614879
 IC50 5.25 5.25 5600.0 1
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7300.0 1
NCM460
CHEMBL4483264
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RecQ-like DNA helicase BLM Kd = 760.0 nM 6.12 Binding affinity to wild-type His-tagged BLM (642 to 1296 residues) (unknown ori... 32697083
RecQ-like DNA helicase BLM IC50 = 800.0 nM 6.1 Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed i... 32697083
RecQ-like DNA helicase BLM Kd = 1400.0 nM 5.85 Binding affinity to His-tagged BLM H996A mutant (unknown origin) expressed in Es... 32697083
SW480 IC50 = 4500.0 nM 5.35 Cytotoxicity against human SW480 cells assessed as inhibition of cell growth mea... 36459756
RecQ-like DNA helicase BLM IC50 = 5100.0 nM 5.29 Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21... 36459756
HCT-116 IC50 = 5600.0 nM 5.25 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... 36459756
RKO IC50 = 5600.0 nM 5.25 Cytotoxicity against human RKO cells assessed as inhibition of cell growth measu... 36459756
RecQ-like DNA helicase BLM Kd = 6540.0 nM 5.18 Binding affinity to His-tagged BLM I1168A mutant (unknown origin) expressed in E... 32697083
Unchecked IC50 = 7300.0 nM 5.14 Disruption of BLM/5'-biotin-labeled duplex forked-DNA interaction incubated for ... 36459756
RecQ-like DNA helicase BLM IC50 = 8700.0 nM 5.06 Binding affinity to His-tagged BLM (642 to 1296 residues) (unknown origin) expre... 32697083
NCM460 IC50 = 15000.0 nM 4.82 Cytotoxicity against human NCM460 cells assessed as inhibition of cell growth me... 36459756

Literature References

PubMed DOI Target Context # Activities
32697083 10.1021/acs.jmedchem.0c00917 RecQ-like DNA helicase BLM 24
32697083 10.1021/acs.jmedchem.0c00917 HCT-116 8
36459756 10.1016/j.ejmech.2022.114944 RecQ-like DNA helicase BLM 3
36459756 10.1016/j.ejmech.2022.114944 Unchecked 1
36459756 10.1016/j.ejmech.2022.114944 HCT-116 1
36459756 10.1016/j.ejmech.2022.114944 SW480 1
36459756 10.1016/j.ejmech.2022.114944 RKO 1
36459756 10.1016/j.ejmech.2022.114944 NCM460 1

Data from ChEMBL 36 via Core Engine