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Compound Detail

CHEMBL4779702

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Cc1c(Cc2cccc(NS(=O)(=O)NCC(F)(F)F)c2F)c(=O)oc2cc(OCCO)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779702
Phase Preclinical
Structure Type MOL
InChI Key BWPKTEHHPQSQOC-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
3.01
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F4N2O6S
MW 504.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.11 6.11 780.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 930.0 1
MDA-MB-231
CHEMBL400
 IC50 5.11 5.11 7720.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.99 10330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 780.0 nM 6.11 Antiproliferative activity against human HL60 cells harboring NRAS K61L mutant a... 32305784
Unchecked IC50 = 930.0 nM 6.03 Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ... 32305784
MDA-MB-231 IC50 = 7720.0 nM 5.11 Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BR... 32305784
HCT-116 IC50 = 10330.0 nM 4.99 Antiproliferative activity against human HCT116 cells harboring KRAS G13D mutant... 32305784

Literature References

PubMed DOI Target Context # Activities
32305784 10.1016/j.ejmech.2020.112271 Unchecked 1
32305784 10.1016/j.ejmech.2020.112271 MDA-MB-231 1
32305784 10.1016/j.ejmech.2020.112271 HCT-116 1
32305784 10.1016/j.ejmech.2020.112271 A549 1
32305784 10.1016/j.ejmech.2020.112271 HL-60 1
32305784 10.1016/j.ejmech.2020.112271 ADMET 1

Data from ChEMBL 36 via Core Engine