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Compound Detail

CHEMBL4587686

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S=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587686
Phase Preclinical
Structure Type MOL
InChI Key HIIVCDPZGPJLFB-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
4.23
ALogP
5
HBA
1
HBD
56.6
PSA (Ų)
0.35
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 C22H20Cl2N6S
MW 471.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.82 7.165 15.0 2
MCF7
CHEMBL387
 IC50 7.16 7.16 70.0 1
U-251
CHEMBL615022
 IC50 6.82 6.82 150.0 1
Hs 683
CHEMBL612596
 IC50 6.77 6.77 170.0 1
NHDF
CHEMBL614200
 IC50 4.89 4.89 12870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 15.0 nM 7.82 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
MCF7 IC50 = 70.0 nM 7.16 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
U-251 IC50 = 150.0 nM 6.82 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
Hs 683 IC50 = 170.0 nM 6.77 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
HCT-116 IC50 = 310.0 nM 6.51 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
NHDF IC50 = 12870.0 nM 4.89 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