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Compound Detail

CHEMBL5271397

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CC(C)CNc1ccnc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271397
Phase Preclinical
Structure Type MOL
InChI Key BPNDTEKFFIXTAK-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.30
ALogP
6
HBA
2
HBD
62.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F3N5S
MW 407.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.88

Activity Summary

IC50 6 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.44 20050.0 2
U-251
CHEMBL615022
 IC50 4.53 4.53 29810.0 1
MDA-MB-231
CHEMBL400
 IC50 4.48 4.48 32980.0 1
JIMT-1
CHEMBL4296443
 IC50 4.42 4.42 38030.0 1
SK-OV-3
CHEMBL614925
 IC50 4.41 4.41 39010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20050.0 nM 4.7 Antiproliferative activity against human U87 cells assessed as inhibition of cel... 36332551
U-251 IC50 = 29810.0 nM 4.53 Cytotoxicity against human U251 cells assessed as inhibition of cell growth meas... 36332551
MDA-MB-231 IC50 = 32980.0 nM 4.48 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 36332551
JIMT-1 IC50 = 38030.0 nM 4.42 Antiproliferative activity against human JIMT-1 cells assessed as cell growth in... 36332551
SK-OV-3 IC50 = 39010.0 nM 4.41 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 36332551
Unchecked IC50 = 65320.0 nM 4.18 Antiproliferative activity against human HLF1 cells assessed as cell growth inhi... 36332551

Literature References

PubMed DOI Target Context # Activities
36332551 10.1016/j.ejmech.2022.114874 Unchecked 2
36332551 10.1016/j.ejmech.2022.114874 U-251 1
36332551 10.1016/j.ejmech.2022.114874 MDA-MB-231 1
36332551 10.1016/j.ejmech.2022.114874 JIMT-1 1
36332551 10.1016/j.ejmech.2022.114874 SK-OV-3 1

Data from ChEMBL 36 via Core Engine