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Compound Detail

CHEMBL3884614

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CCC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884614
Phase Preclinical
Structure Type MOL
InChI Key UTOQHWNLYUHTJQ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

467.0
MW (Da)
4.77
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.52
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 C24H27ClN6O2
MW 466.97
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.22 6.97 60.0 2
SK-CO-1
CHEMBL1075576
 IC50 6.67 6.67 213.0 1
Unchecked
CHEMBL612545
 IC50 6.35 5.89 444.0 2
SW-620
CHEMBL612262
 IC50 6.15 6.15 707.0 1
PANC-1
CHEMBL614139
 IC50 5.87 5.87 1360.0 1
ASPC1
CHEMBL612588
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 60.0 nM 7.22 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 191.0 nM 6.72 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
SK-CO-1 IC50 = 213.0 nM 6.67 Antiproliferative activity against human SKCO1 cells harboring KRAS G12V mutant ... 28038940
Unchecked IC50 = 444.0 nM 6.35 Antiproliferative activity against human URMC6 cells harboring wild type KRAS af... 28038940
SW-620 IC50 = 707.0 nM 6.15 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 28038940
PANC-1 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human PANC1 cells harboring KRAS G12D mutant ... 28038940
ASPC1 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant ... 28038940
Unchecked IC50 = 3730.0 nM 5.43 Antiproliferative activity against human SW156 cells harboring wild type KRAS af... 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 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 Dual specificity mitogen-activated protein kinase kinase 1 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