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Compound Detail

CHEMBL4440736

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S=C(N/N=C\c1cnc2ccccc2n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440736
Phase Preclinical
Structure Type MOL
InChI Key UWTSDZBIABNWNO-CFRMEGHHSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
3.97
ALogP
5
HBA
1
HBD
56.6
PSA (Ų)
0.37
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 C20H18Cl2N6S
MW 445.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.95

Activity Summary

IC50 6 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.54 6.255 290.0 2
MCF7
CHEMBL387
 IC50 6.3 6.3 500.0 1
U-251
CHEMBL615022
 IC50 5.92 5.92 1190.0 1
Hs 683
CHEMBL612596
 IC50 5.44 5.44 3620.0 1
NHDF
CHEMBL614200
 IC50 4.67 4.67 21340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 290.0 nM 6.54 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
MCF7 IC50 = 500.0 nM 6.3 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 1060.0 nM 5.97 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
U-251 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
Hs 683 IC50 = 3620.0 nM 5.44 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
NHDF IC50 = 21340.0 nM 4.67 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 Unchecked 5
30921758 10.1016/j.ejmech.2019.03.027 HCT-116 2
30921758 10.1016/j.ejmech.2019.03.027 MCF7 1
30921758 10.1016/j.ejmech.2019.03.027 U-251 1
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