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Compound Detail

CHEMBL5173023

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CCC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173023
Phase Preclinical
Structure Type MOL
InChI Key SBITVCUIVUXQCX-VWLOTQADSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
4.64
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 C30H37N9O
MW 539.69
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 8.61 8.61 2.5 1
NCI-H1975
CHEMBL614348
 IC50 5.93 5.93 1173.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 2.48 nM 8.61 Antiproliferative activity against human HCC827 cells expressing EGFR deletion19... 35254067
NCI-H1975 IC50 = 1173.0 nM 5.93 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