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Compound Detail

CHEMBL3884293

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CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884293
Phase Preclinical
Structure Type MOL
InChI Key IIMJCIGRKJCCHT-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

466.0
MW (Da)
4.72
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClN7O
MW 465.99
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.75

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.3 8.15 5.0 3
SK-CO-1
CHEMBL1075576
 IC50 7.27 7.27 54.0 1
ASPC1
CHEMBL612588
 IC50 7.14 7.14 73.0 1
SW-620
CHEMBL612262
 IC50 6.61 6.61 247.0 1
Unchecked
CHEMBL612545
 IC50 6.58 6.51 263.0 2
PANC-1
CHEMBL614139
 IC50 6.37 6.37 426.0 1
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 IC50 5.79 5.79 1630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 8.0 nM 8.1 Antiproliferative activity against mouse BA/F3 cells after 72 hrs by CellTiter-G... 28038940
BaF3 IC50 = 9.0 nM 8.05 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
SK-CO-1 IC50 = 54.0 nM 7.27 Antiproliferative activity against human SKCO1 cells harboring KRAS G12V mutant ... 28038940
ASPC1 IC50 = 73.0 nM 7.14 Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant ... 28038940
SW-620 IC50 = 247.0 nM 6.61 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 28038940
Unchecked IC50 = 263.0 nM 6.58 Antiproliferative activity against human URMC6 cells harboring wild type KRAS af... 28038940
Unchecked IC50 = 363.0 nM 6.44 Antiproliferative activity against human SW156 cells harboring wild type KRAS af... 28038940
PANC-1 IC50 = 426.0 nM 6.37 Antiproliferative activity against human PANC1 cells harboring KRAS G12D mutant ... 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 1630.0 nM 5.79 Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculov... 28011204
Mitogen-activated protein kinase kinase kinase 7 IC50 = 1630.0 nM 5.79 Inhibition of TAK1 (unknown origin) by LanthaScreen assay 28038940

Literature References

PubMed DOI Target Context # Activities
28038940 10.1016/j.bmc.2016.11.034 BaF3 3
28038940 10.1016/j.bmc.2016.11.034 Mitogen-activated protein kinase kinase kinase 7 2
28038940 10.1016/j.bmc.2016.11.034 Unchecked 2
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase kinase kinase 7 1
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase kinase kinase 2 1
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase kinase kinase 3 1
28011204 10.1016/j.bmc.2016.11.035 Wee1-like protein kinase 1
28011204 10.1016/j.bmc.2016.11.035 Wee1-like protein kinase 2 1
28011204 10.1016/j.bmc.2016.11.035 Protein-tyrosine kinase 2-beta 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

Data from ChEMBL 36 via Core Engine