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Compound Detail

CHEMBL5184446

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C=CC(=O)N1CC[C@@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184446
Phase Preclinical
Structure Type MOL
InChI Key RGGHJDGRJJWIJE-XMMPIXPASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.02
ALogP
9
HBA
2
HBD
94.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N9O
MW 523.65
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 8.94 8.94 1.2 1
NCI-H1975
CHEMBL614348
 IC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 1.16 nM 8.94 Antiproliferative activity against human HCC827 cells expressing EGFR deletion19... 35254067
NCI-H1975 IC50 = 290.0 nM 6.54 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 35254067

Literature References

PubMed DOI Target Context # Activities
35254067 10.1021/acs.jmedchem.1c01827 NCI-H1975 1
35254067 10.1021/acs.jmedchem.1c01827 HCC827 1
35254067 10.1021/acs.jmedchem.1c01827 A-431 1

Data from ChEMBL 36 via Core Engine