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Compound Detail

CHEMBL5423610

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CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccc(Br)cc3)c(=O)c2cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423610
Phase Preclinical
Structure Type MOL
InChI Key ZTSBFUZGEKUIED-SFQUDFHCSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

605.6
MW (Da)
7.78
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38BrFN4O
MW 605.60
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.22 5.8725 600.0 4
SW480
CHEMBL612544
 IC50 6.22 5.94 600.0 2
RKO
CHEMBL614879
 IC50 6.16 5.715 700.0 2
RecQ-like DNA helicase BLM
CHEMBL1293237
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1
NCM460
CHEMBL4483264
 IC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 600.0 nM 6.22 Inhibition of colony formation in human SW480 cells incubated for 10 days by cry... 36459756
HCT-116 IC50 = 600.0 nM 6.22 Inhibition of colony formation in human HCT-116 cells incubated for 10 days by c... 36459756
RKO IC50 = 700.0 nM 6.16 Inhibition of colony formation in human RKO cells incubated for 10 days by cryst... 36459756
RecQ-like DNA helicase BLM IC50 = 800.0 nM 6.1 Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21... 36459756
HCT-116 IC50 = 1000.0 nM 6.0 Inhibition of cell invasion in human HCT-116 cells incubated for 48 hrs by cryst... 36459756
HCT-116 IC50 = 1900.0 nM 5.72 Antiproliferative activity against wild type human HCT-116 cells assessed as inh... 36459756
SW480 IC50 = 2200.0 nM 5.66 Cytotoxicity against human SW480 cells assessed as inhibition of cell growth mea... 36459756
Unchecked IC50 = 2300.0 nM 5.64 Disruption of BLM/5'-biotin-labeled duplex forked-DNA interaction incubated for ... 36459756
HCT-116 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... 36459756
RKO IC50 = 5400.0 nM 5.27 Cytotoxicity against human RKO cells assessed as inhibition of cell growth measu... 36459756
NCM460 IC50 = 15600.0 nM 4.81 Cytotoxicity against human NCM460 cells assessed as inhibition of cell growth me... 36459756

Literature References

PubMed DOI Target Context # Activities
36459756 10.1016/j.ejmech.2022.114944 HCT-116 9
36459756 10.1016/j.ejmech.2022.114944 SW480 7
36459756 10.1016/j.ejmech.2022.114944 RecQ-like DNA helicase BLM 5
36459756 10.1016/j.ejmech.2022.114944 RKO 5
36459756 10.1016/j.ejmech.2022.114944 Unchecked 1
36459756 10.1016/j.ejmech.2022.114944 NCM460 1

Data from ChEMBL 36 via Core Engine