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Compound Detail

CHEMBL3781973

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CC1=NN(C(=O)CCl)C(c2cc(Br)ccc2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781973
Phase Preclinical
Structure Type MOL
InChI Key XWTDBKYHGYCFPW-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

331.6
MW (Da)
3.04
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12BrClN2O2
MW 331.60
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.58

Activity Summary

IC50 5 meas. best 5.5
EC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.5 5.5 3170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 4.96 8890.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.04 5.01 9210.0 2
HepG2
CHEMBL395
 EC50 4.91 4.91 12290.0 1
HepG2
CHEMBL395
 IC50 4.79 4.79 16330.0 1
Bcap37
CHEMBL613842
 IC50 4.49 4.49 32320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Telomerase reverse transcriptase IC50 = 3170.0 nM 5.5 Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a... 26900656
NON-PROTEIN TARGET IC50 = 8890.0 nM 5.05 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET EC50 = 9210.0 nM 5.04 Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay 26883149
NON-PROTEIN TARGET EC50 = 10450.0 nM 4.98 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 26883149
HepG2 EC50 = 12290.0 nM 4.91 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 26883149
NON-PROTEIN TARGET IC50 = 13470.0 nM 4.87 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 26900656
HepG2 IC50 = 16330.0 nM 4.79 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 26900656
Bcap37 IC50 = 32320.0 nM 4.49 Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay 26900656

Literature References

PubMed DOI Target Context # Activities
26883149 10.1016/j.bmcl.2016.02.025 NON-PROTEIN TARGET 2
26900656 10.1016/j.ejmech.2016.02.009 NON-PROTEIN TARGET 2
26883149 10.1016/j.bmcl.2016.02.025 HepG2 1
26900656 10.1016/j.ejmech.2016.02.009 Telomerase reverse transcriptase 1
26900656 10.1016/j.ejmech.2016.02.009 HepG2 1
26900656 10.1016/j.ejmech.2016.02.009 Bcap37 1

Data from ChEMBL 36 via Core Engine