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Compound Detail

CHEMBL4450861

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S=C(N/N=C\c1ccc2ccccc2n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450861
Phase Preclinical
Structure Type MOL
InChI Key MBVRJQPJEAIJFJ-OYKKKHCWSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.57
ALogP
4
HBA
1
HBD
43.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19Cl2N5S
MW 444.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.88

Activity Summary

IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.05 7.05 90.0 1
HCT-116
CHEMBL394
 IC50 6.82 6.81 150.0 2
U-251
CHEMBL615022
 IC50 6.33 6.33 470.0 1
Hs 683
CHEMBL612596
 IC50 5.07 5.07 8520.0 1
NHDF
CHEMBL614200
 IC50 4.83 4.83 14740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 90.0 nM 7.05 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 150.0 nM 6.82 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
HCT-116 IC50 = 160.0 nM 6.8 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
U-251 IC50 = 470.0 nM 6.33 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
Hs 683 IC50 = 8520.0 nM 5.07 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
NHDF IC50 = 14740.0 nM 4.83 Antiproliferative activity against human NHDF cells incubated for 72 hrs by MTS ... 30921758

Literature References

PubMed DOI Target Context # Activities
30921758 10.1016/j.ejmech.2019.03.027 HCT-116 16
30921758 10.1016/j.ejmech.2019.03.027 MCF7 9
30921758 10.1016/j.ejmech.2019.03.027 U-251 8
30921758 10.1016/j.ejmech.2019.03.027 Unchecked 5
30921758 10.1016/j.ejmech.2019.03.027 Hs 683 1
30921758 10.1016/j.ejmech.2019.03.027 NHDF 1
30921758 10.1016/j.ejmech.2019.03.027 Calf thymus DNA 1

Data from ChEMBL 36 via Core Engine