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Compound Detail

CHEMBL4859726

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COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859726
Phase Preclinical
Structure Type MOL
InChI Key ATBOIBOPGUDMFH-RUZDIDTESA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
6.29
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2O
MW 440.63
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.67

Activity Summary

IC50 16 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 5.7933 300.0 3
HEC-1-A
CHEMBL4296424
 IC50 5.64 5.64 2300.0 1
MEF
CHEMBL614342
 IC50 5.58 5.3533 2600.0 3
SK-CO-1
CHEMBL1075576
 IC50 5.52 5.52 3000.0 1
HEC-1B cell line
CHEMBL614817
 IC50 5.52 5.52 3000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.51 5.51 3100.0 1
NCI-H23
CHEMBL614997
 IC50 5.43 5.43 3730.0 1
Caco-2
CHEMBL614058
 IC50 5.38 5.38 4200.0 1
BXPC-3
CHEMBL614530
 IC50 5.26 5.26 5500.0 1
NCI-H1299
CHEMBL612255
 IC50 5.1 5.1 8000.0 1
Ishikawa
CHEMBL614649
 IC50 4.76 4.76 17330.0 1
NCI-H522
CHEMBL614387
 IC50 4.56 4.56 27300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Inhibition of ASM in dog MDCK cells co-expressing recombinant full length mGFP-t... 33756124
HEC-1-A IC50 = 2300.0 nM 5.64 Antiproliferative activity against human HEC-1-A cells expressing mutant KRAS as... 33756124
MEF IC50 = 2600.0 nM 5.58 Antiproliferative activity against mouse MEF cells expressing KRAS G12V mutant a... 33756124
HEC-1B cell line IC50 = 3000.0 nM 5.52 Antiproliferative activity against human HEC-1B cells expressing mutant KRAS ass... 33756124
SK-CO-1 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human SK-CO-1 cells expressing mutant KRAS as... 33756124
MIA PaCa-2 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human MIA PaCa-2 cells expressing KRAS mutant... 33756124
Unchecked IC50 = 3600.0 nM 5.44 Antiproliferative activity against human MOH cells expressing KRAS mutant assess... 33756124
NCI-H23 IC50 = 3730.0 nM 5.43 Antiproliferative activity against human NCI-H23 cells expressing mutant KRAS as... 33756124
Unchecked IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MPANC96 cells expressing KRAS mutant as... 33756124
MEF IC50 = 3900.0 nM 5.41 Antiproliferative activity against mouse MEF cells expressing KRAS G12D mutant a... 33756124
Caco-2 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human Caco-2 cells expressing wild type KRAS ... 33756124
BXPC-3 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human BXPC-3 cells expressing wild type KRAS ... 33756124
NCI-H1299 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human NCI-H1299 cells expressing wild type KR... 33756124
MEF IC50 = 8500.0 nM 5.07 Cytotoxicity against mouse MEF cells expressing BRAF V600E mutant and wild type ... 33756124
Ishikawa IC50 = 17330.0 nM 4.76 Antiproliferative activity against human Ishikawa cells expressing wild type KRA... 33756124
NCI-H522 IC50 = 27300.0 nM 4.56 Antiproliferative activity against human NCI-H522 cells expressing wild type KRA... 33756124

Literature References

PubMed DOI Target Context # Activities
33756124 10.1016/j.ejmech.2021.113381 Unchecked 11
33756124 10.1016/j.ejmech.2021.113381 MEF 3
33756124 10.1016/j.ejmech.2021.113381 MIA PaCa-2 3
33756124 10.1016/j.ejmech.2021.113381 BXPC-3 2
33756124 10.1016/j.ejmech.2021.113381 SK-CO-1 1
33756124 10.1016/j.ejmech.2021.113381 Sphingomyelin phosphodiesterase 1
33756124 10.1016/j.ejmech.2021.113381 ADMET 1
33756124 10.1016/j.ejmech.2021.113381 ESS-1 1
33756124 10.1016/j.ejmech.2021.113381 KLE 1
33756124 10.1016/j.ejmech.2021.113381 NCI-H23 1
33756124 10.1016/j.ejmech.2021.113381 NCI-H1299 1
33756124 10.1016/j.ejmech.2021.113381 NCI-H522 1
33756124 10.1016/j.ejmech.2021.113381 NCI-H1975 1
33756124 10.1016/j.ejmech.2021.113381 Caco-2 1
33756124 10.1016/j.ejmech.2021.113381 HEC-1B cell line 1
33756124 10.1016/j.ejmech.2021.113381 HEC-1-A 1
33756124 10.1016/j.ejmech.2021.113381 Ishikawa 1
33756124 10.1016/j.ejmech.2021.113381 MDCK 1

Data from ChEMBL 36 via Core Engine