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Compound Detail

CHEMBL4777979

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C=C(C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777979
Phase Preclinical
Structure Type MOL
InChI Key DLIIYEYFOPOODL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

568.1
MW (Da)
5.94
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30ClN7O2
MW 568.08
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.24 5.24 5790.0 1
A-431
CHEMBL614069
 IC50 5.21 5.21 6160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 5790.0 nM 5.24 Antiproliferation activity against human NCI-H1975 cells expressing EGFR L858R/T... 32912431
A-431 IC50 = 6160.0 nM 5.21 Antiproliferation activity against human A431 cells assessed as reduction in cel... 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