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Compound Detail

CHEMBL4539081

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N#Cc1ccc(N2CCN(C(=S)NN=C(c3ccccn3)c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539081
Phase Preclinical
Structure Type MOL
InChI Key YSUWQZKUZWKLOF-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.80
ALogP
6
HBA
1
HBD
80.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N7S
MW 427.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.72 7.18 19.0 2
MCF7
CHEMBL387
 IC50 7.47 7.47 34.0 1
U-251
CHEMBL615022
 IC50 6.55 6.55 280.0 1
Hs 683
CHEMBL612596
 IC50 6.32 6.32 480.0 1
NHDF
CHEMBL614200
 IC50 4.91 4.91 12320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 19.0 nM 7.72 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
MCF7 IC50 = 34.0 nM 7.47 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 230.0 nM 6.64 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
U-251 IC50 = 280.0 nM 6.55 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
Hs 683 IC50 = 480.0 nM 6.32 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
NHDF IC50 = 12320.0 nM 4.91 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 12
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