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Compound Detail

CHEMBL4468050

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FC(F)(F)c1ccc(N2CCN(C(=S)N/N=C\c3ccc4ccccc4n3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468050
Phase Preclinical
Structure Type MOL
InChI Key DAMPIYCHXYCKMV-WGARJPEWSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.68
ALogP
5
HBA
1
HBD
56.6
PSA (Ų)
0.38
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 C21H19F3N6S
MW 444.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.16

Activity Summary

IC50 6 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.16 7.16 70.0 1
U-251
CHEMBL615022
 IC50 6.89 6.89 130.0 1
HCT-116
CHEMBL394
 IC50 6.85 6.8 140.0 2
Hs 683
CHEMBL612596
 IC50 6.57 6.57 270.0 1
NHDF
CHEMBL614200
 IC50 4.78 4.78 16660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 70.0 nM 7.16 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ... 30921758
U-251 IC50 = 130.0 nM 6.89 Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 140.0 nM 6.85 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
HCT-116 IC50 = 180.0 nM 6.75 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758
Hs 683 IC50 = 270.0 nM 6.57 Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS... 30921758
NHDF IC50 = 16660.0 nM 4.78 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 13
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