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Compound Detail

CHEMBL4858481

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COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858481
Phase Preclinical
Structure Type MOL
InChI Key PVTOLCFTHSZFOG-AREMUKBSSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

469.7
MW (Da)
5.44
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.39
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 C31H39N3O
MW 469.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.72

Activity Summary

IC50 15 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.9367 100.0 3
HEC-1-A
CHEMBL4296424
 IC50 5.58 5.58 2600.0 1
MEF
CHEMBL614342
 IC50 5.57 5.3733 2700.0 3
MIA PaCa-2
CHEMBL614725
 IC50 5.52 5.52 3000.0 1
SK-CO-1
CHEMBL1075576
 IC50 5.48 5.48 3300.0 1
HEC-1B cell line
CHEMBL614817
 IC50 5.48 5.48 3300.0 1
NCI-H23
CHEMBL614997
 IC50 5.42 5.42 3800.0 1
Caco-2
CHEMBL614058
 IC50 5.29 5.29 5100.0 1
BXPC-3
CHEMBL614530
 IC50 5.24 5.24 5700.0 1
NCI-H1299
CHEMBL612255
 IC50 5.09 5.09 8200.0 1
NCI-H522
CHEMBL614387
 IC50 4.55 4.55 28200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of ASM in dog MDCK cells co-expressing recombinant full length mGFP-t... 33756124
HEC-1-A IC50 = 2600.0 nM 5.58 Antiproliferative activity against human HEC-1-A cells expressing mutant KRAS as... 33756124
MEF IC50 = 2700.0 nM 5.57 Antiproliferative activity against mouse MEF cells expressing KRAS G12V mutant a... 33756124
MIA PaCa-2 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human MIA PaCa-2 cells expressing KRAS mutant... 33756124
HEC-1B cell line IC50 = 3300.0 nM 5.48 Antiproliferative activity against human HEC-1B cells expressing mutant KRAS ass... 33756124
SK-CO-1 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human SK-CO-1 cells expressing mutant KRAS as... 33756124
MEF IC50 = 3700.0 nM 5.43 Antiproliferative activity against mouse MEF cells expressing KRAS G12D mutant a... 33756124
Unchecked IC50 = 3700.0 nM 5.43 Antiproliferative activity against human MOH cells expressing KRAS mutant assess... 33756124
NCI-H23 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human NCI-H23 cells expressing mutant KRAS as... 33756124
Unchecked IC50 = 4200.0 nM 5.38 Antiproliferative activity against human MPANC96 cells expressing KRAS mutant as... 33756124
Caco-2 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human Caco-2 cells expressing wild type KRAS ... 33756124
BXPC-3 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human BXPC-3 cells expressing wild type KRAS ... 33756124
MEF IC50 = 7500.0 nM 5.12 Cytotoxicity against mouse MEF cells expressing BRAF V600E mutant and wild type ... 33756124
NCI-H1299 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human NCI-H1299 cells expressing wild type KR... 33756124
NCI-H522 IC50 = 28200.0 nM 4.55 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 8
33756124 10.1016/j.ejmech.2021.113381 MEF 3
33756124 10.1016/j.ejmech.2021.113381 Caco-2 1
33756124 10.1016/j.ejmech.2021.113381 Sphingomyelin phosphodiesterase 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 SK-CO-1 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 MIA PaCa-2 1
33756124 10.1016/j.ejmech.2021.113381 BXPC-3 1
33756124 10.1016/j.ejmech.2021.113381 MDCK 1

Data from ChEMBL 36 via Core Engine