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Compound Detail

CHEMBL5209242

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CS(=O)(=O)Nc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209242
Phase Preclinical
Structure Type MOL
InChI Key WULLCOQWAPGBSM-CXUHLZMHSA-N
5
Targets
9
Activities
1
Assay Types
13
PK Parameters
7
Publications
0
Known Names

Molecular Properties

519.4
MW (Da)
3.84
ALogP
6
HBA
2
HBD
120.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F6N5O3S
MW 519.43
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.18

Activity Summary

IC50 9 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 7.62 7.62 24.0 1
YT
CHEMBL2366114
 IC50 7.12 7.12 75.4 1
NAMALVA
CHEMBL614049
 IC50 7.11 7.11 77.7 1
Unchecked
CHEMBL612545
 IC50 7.1 6.826 80.2 5
H9
CHEMBL614806
 IC50 7.0 7.0 101.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5774.13 ng.hr.mL-1 Rattus norvegicus
AUC 1668.03 ng.hr.mL-1 Rattus norvegicus
AUC 6387.17 ng.hr.mL-1 Rattus norvegicus
AUC 1791.4 ng.hr.mL-1 Rattus norvegicus
CL 27.31 mL.min-1.kg-1 Rattus norvegicus
CL 9.422 mL.min-1.kg-1 Rattus norvegicus
Cmax 2677.94 nM Rattus norvegicus
Cmax 2385.31 nM Rattus norvegicus
F 34.6 % Rattus norvegicus
T1/2 2.12 hr Rattus norvegicus
T1/2 2.32 hr Rattus norvegicus
Tmax 2.17 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 24.0 nM 7.62 Antiproliferative activity against human MM1.S cells assessed as inhibition of c... 35367710
YT IC50 = 75.4 nM 7.12 Antiproliferative activity against human YT cells assessed as inhibition of cell... 35367710
NAMALVA IC50 = 77.7 nM 7.11 Antiproliferative activity against human NAMALVA cells assessed as inhibition of... 35367710
Unchecked IC50 = 80.2 nM 7.1 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 35367710
H9 IC50 = 101.1 nM 7.0 Antiproliferative activity against human H9 cells assessed as inhibition of cell... 35367710
Unchecked IC50 = 154.1 nM 6.81 Antiproliferative activity against human JB-6 cells assessed as inhibition of ce... 35367710
Unchecked IC50 = 158.2 nM 6.8 Antiproliferative activity against human Mutu-1 cells assessed as inhibition of ... 35367710
Unchecked IC50 = 189.1 nM 6.72 Antiproliferative activity against human VAL cells assessed as inhibition of cel... 35367710
Unchecked IC50 = 201.8 nM 6.7 Antiproliferative activity against human Rael cells assessed as inhibition of ce... 35367710

Literature References

PubMed DOI Target Context # Activities
35367710 10.1016/j.ejmech.2022.114257 MM1.S 26
35367710 10.1016/j.ejmech.2022.114257 ADMET 15
35367710 10.1016/j.ejmech.2022.114257 Unchecked 5
35367710 10.1016/j.ejmech.2022.114257 Exportin-1 2
35367710 10.1016/j.ejmech.2022.114257 NAMALVA 1
35367710 10.1016/j.ejmech.2022.114257 H9 1
35367710 10.1016/j.ejmech.2022.114257 YT 1

Data from ChEMBL 36 via Core Engine