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Compound Detail

CHEMBL4800351

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C=C(F)C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3c2CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800351
Phase Preclinical
Structure Type MOL
InChI Key SDUQMMTWJHJFCB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.96
ALogP
8
HBA
2
HBD
94.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN6O2S
MW 426.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.87

Activity Summary

IC50 2 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 4.44 4.44 36320.0 1
L02
CHEMBL4296457
 IC50 4.32 4.32 47770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 36320.0 nM 4.44 Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32912435
L02 IC50 = 47770.0 nM 4.32 Cytotoxicity against human L02 cells assessed as reduction in cell viability mea... 32912435

Literature References

PubMed DOI Target Context # Activities
32912435 10.1016/j.bmc.2020.115669 A549 1
32912435 10.1016/j.bmc.2020.115669 NCI-H1975 1
32912435 10.1016/j.bmc.2020.115669 HeLa 1
32912435 10.1016/j.bmc.2020.115669 MCF7 1
32912435 10.1016/j.bmc.2020.115669 L02 1
32912435 10.1016/j.bmc.2020.115669 Unchecked 1

Data from ChEMBL 36 via Core Engine