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Compound Detail

CHEMBL4800037

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C=C(F)C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800037
Phase Preclinical
Structure Type MOL
InChI Key RBTRZUYPJHJHKZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

513.0
MW (Da)
4.85
ALogP
8
HBA
2
HBD
91.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClFN6O3
MW 512.97
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.96 4.96 10980.0 1
NCI-H1975
CHEMBL614348
 IC50 4.78 4.78 16720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 10980.0 nM 4.96 Antiproliferation activity against human A431 cells assessed as reduction in cel... 32912431
NCI-H1975 IC50 = 16720.0 nM 4.78 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