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Compound Detail

CHEMBL4127488

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CCC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127488
Phase Preclinical
Structure Type MOL
InChI Key AOJQJPYPIMFMRM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
3.86
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN6O3
MW 416.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.25

Activity Summary

IC50 8 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 6.04 5.72 923.0 3
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 IC50 5.91 5.91 1230.0 1
Unchecked
CHEMBL612545
 IC50 5.83 5.83 1490.0 1
SW-620
CHEMBL612262
 IC50 5.78 5.78 1650.0 1
SK-CO-1
CHEMBL1075576
 IC50 5.58 5.58 2620.0 1
ASPC1
CHEMBL612588
 IC50 5.3 5.3 5020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 923.0 nM 6.04 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 1230.0 nM 5.91 Inhibition of TAK1 (unknown origin) by LanthaScreen assay 28038940
Unchecked IC50 = 1490.0 nM 5.83 Antiproliferative activity against human URMC6 cells harboring wild type KRAS af... 28038940
SW-620 IC50 = 1650.0 nM 5.78 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 28038940
BaF3 IC50 = 2077.0 nM 5.68 Antiproliferative activity against mouse BA/F3 cells after 72 hrs by CellTiter-G... 28038940
SK-CO-1 IC50 = 2620.0 nM 5.58 Antiproliferative activity against human SKCO1 cells harboring KRAS G12V mutant ... 28038940
BaF3 IC50 = 3595.0 nM 5.44 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
ASPC1 IC50 = 5020.0 nM 5.3 Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant ... 28038940

Literature References

PubMed DOI Target Context # Activities
28038940 10.1016/j.bmc.2016.11.034 Mitogen-activated protein kinase kinase kinase 7 5
28038940 10.1016/j.bmc.2016.11.034 BaF3 3
28038940 10.1016/j.bmc.2016.11.034 Unchecked 2
28038940 10.1016/j.bmc.2016.11.034 MOLM-14 1
28038940 10.1016/j.bmc.2016.11.034 SW-620 1
28038940 10.1016/j.bmc.2016.11.034 SK-CO-1 1
28038940 10.1016/j.bmc.2016.11.034 PANC-1 1
28038940 10.1016/j.bmc.2016.11.034 ASPC1 1
28038940 10.1016/j.bmc.2016.11.034 U-937 1

Data from ChEMBL 36 via Core Engine