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Compound Detail

CHEMBL4796010

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C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796010
Phase Preclinical
Structure Type MOL
InChI Key MMDVQPKVFJGOII-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
13
PK Parameters
8
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
4.98
ALogP
8
HBA
2
HBD
107.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N6O3S
MW 544.68
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.75

Activity Summary

IC50 10 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.59 8.98 0.3 3
NCI-H292
CHEMBL614733
 IC50 9.14 9.14 0.7 1
Unchecked
CHEMBL612545
 IC50 5.51 5.365 3060.0 2
L02
CHEMBL4296457
 IC50 5.33 5.33 4670.0 1
HK-2
CHEMBL4296428
 IC50 5.23 5.23 5860.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 676.38 ng.hr.mL-1 Rattus norvegicus
AUC 721.98 ng.hr.mL-1 Rattus norvegicus
AUC 335.11 ng.hr.mL-1 Rattus norvegicus
AUC 339.89 ng.hr.mL-1 Rattus norvegicus
CL 98.07 mL.min-1.kg-1 Rattus norvegicus
Cmax 372.7 nM Rattus norvegicus
Cmax 922.74 nM Rattus norvegicus
F 40.36 % Rattus norvegicus
MRT 3.61 hr Rattus norvegicus
MRT 1.01 hr Rattus norvegicus
T1/2 2.51 hr Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus
Tmax 1.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.26 nM 9.59 Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant (668 t... 33429247
NCI-H292 IC50 = 0.718 nM 9.14 Antiproliferative activity against human NCI-H292 cells harboring wild-type EGFR... 33429247
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 33429247
Epidermal growth factor receptor IC50 = 4.1 nM 8.39 Inhibition of recombinant human GST-tagged EGFR expressed in baculovirus express... 33429247
Unchecked IC50 = 3060.0 nM 5.51 Cytotoxicity against HEK293-A cells assessed as reduction in cell viability by M... 33429247
L02 IC50 = 4670.0 nM 5.33 Cytotoxicity against human L02 cells assessed as reduction in cell viability by ... 33429247
HK-2 IC50 = 5860.0 nM 5.23 Cytotoxicity against HK-2 cells assessed as reduction in cell viability by MTT a... 33429247
Unchecked IC50 = 6040.0 nM 5.22 Cytotoxicity against HLF cells assessed as reduction in cell viability by MTT as... 33429247

Literature References

PubMed DOI Target Context # Activities
33429247 10.1016/j.ejmech.2020.113019 NCI-H1975 42
33429247 10.1016/j.ejmech.2020.113019 ADMET 15
33429247 10.1016/j.ejmech.2020.113019 Unchecked 8
33429247 10.1016/j.ejmech.2020.113019 Epidermal growth factor receptor 3
33429247 10.1016/j.ejmech.2020.113019 PC-9 1
33429247 10.1016/j.ejmech.2020.113019 NCI-H292 1
33429247 10.1016/j.ejmech.2020.113019 L02 1
33429247 10.1016/j.ejmech.2020.113019 HK-2 1

Data from ChEMBL 36 via Core Engine