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Compound Detail

CHEMBL4791245

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CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OCCO)cc3oc2=O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791245
Phase Preclinical
Structure Type MOL
InChI Key ORXUNKUBPSXEHH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.08
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN2O6S
MW 436.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1
MDA-MB-231
CHEMBL400
 IC50 5.66 5.66 2190.0 1
HCT-116
CHEMBL394
 IC50 5.46 5.46 3470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HL60 cells harboring NRAS K61L mutant a... 32305784
Unchecked IC50 = 150.0 nM 6.82 Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ... 32305784
MDA-MB-231 IC50 = 2190.0 nM 5.66 Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BR... 32305784
HCT-116 IC50 = 3470.0 nM 5.46 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 Vero 1
32305784 10.1016/j.ejmech.2020.112271 L02 1
32305784 10.1016/j.ejmech.2020.112271 ADMET 1

Data from ChEMBL 36 via Core Engine