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Compound Detail

CHEMBL4795593

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C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795593
Phase Preclinical
Structure Type MOL
InChI Key TUXKHPOCADWVOR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

511.0
MW (Da)
4.10
ALogP
8
HBA
3
HBD
115.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClFN8O2
MW 510.96
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.90

Activity Summary

IC50 2 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.74 4.74 18090.0 1
NCI-H1975
CHEMBL614348
 IC50 4.69 4.69 20540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 18090.0 nM 4.74 Antiproliferation activity against human A431 cells assessed as reduction in cel... 32912431
NCI-H1975 IC50 = 20540.0 nM 4.69 Antiproliferation activity against human NCI-H1975 cells expressing EGFR L858R/T... 32912431

Literature References

PubMed DOI Target Context # Activities
32912431 10.1016/j.bmc.2020.115680 A-431 1
32912431 10.1016/j.bmc.2020.115680 NCI-H1975 1
32912431 10.1016/j.bmc.2020.115680 Unchecked 1

Data from ChEMBL 36 via Core Engine