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Compound Detail

CHEMBL3884839

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

Basic Information

ChEMBL ID CHEMBL3884839
Phase Preclinical
Structure Type MOL
InChI Key ORBLOJJZDLUQDF-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.63
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.52
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 C19H19ClN6O3
MW 414.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.94

Activity Summary

IC50 15 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.27 9.27 0.5 1
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 IC50 8.62 8.4533 2.4 3
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.07 8.07 8.5 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 7.04 7.04 90.3 1
BaF3
CHEMBL614524
 IC50 6.81 6.4533 154.0 3
SK-CO-1
CHEMBL1075576
 IC50 6.5 6.5 318.0 1
SW-620
CHEMBL612262
 IC50 6.3 6.3 506.0 1
ASPC1
CHEMBL612588
 IC50 5.87 5.87 1340.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.55 2620.0 2
PANC-1
CHEMBL614139
 IC50 5.25 5.25 5610.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.115 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.54 nM 9.27 Inhibition of FLT3 (unknown origin) 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 2.4 nM 8.62 Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculov... 28011204
Mitogen-activated protein kinase kinase kinase 7 IC50 = 2.4 nM 8.62 Inhibition of TAK1 (unknown origin) by LanthaScreen assay 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 7.6 nM 8.12 Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide... 28011204
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 8.5 nM 8.07 Inhibition of full length recombinant human His-tagged MEK1 expressed in baculov... 28011204
Mitogen-activated protein kinase 1 IC50 = 90.3 nM 7.04 Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escheri... 28011204
BaF3 IC50 = 154.0 nM 6.81 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 302.0 nM 6.52 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
SK-CO-1 IC50 = 318.0 nM 6.5 Antiproliferative activity against human SKCO1 cells harboring KRAS G12V mutant ... 28038940
SW-620 IC50 = 506.0 nM 6.3 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 28038940
BaF3 IC50 = 924.0 nM 6.03 Antiproliferative activity against mouse BA/F3 cells after 72 hrs by CellTiter-G... 28038940
ASPC1 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant ... 28038940
Unchecked IC50 = 2620.0 nM 5.58 Antiproliferative activity against human URMC6 cells harboring wild type KRAS af... 28038940
Unchecked IC50 = 3020.0 nM 5.52 Antiproliferative activity against human SW156 cells harboring wild type KRAS af... 28038940
PANC-1 IC50 = 5610.0 nM 5.25 Antiproliferative activity against human PANC1 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 6
28038940 10.1016/j.bmc.2016.11.034 Unchecked 3
28038940 10.1016/j.bmc.2016.11.034 Dual specificity mitogen-activated protein kinase kinase 1 3
28038940 10.1016/j.bmc.2016.11.034 Ribosomal protein S6 kinase alpha-1 3
28038940 10.1016/j.bmc.2016.11.034 Tyrosine-protein kinase Fyn 3
28038940 10.1016/j.bmc.2016.11.034 Serine/threonine-protein kinase MARK2 3
28038940 10.1016/j.bmc.2016.11.034 BaF3 3
28038940 10.1016/j.bmc.2016.11.034 Serine/threonine-protein kinase 3 2
28038940 10.1016/j.bmc.2016.11.034 Dual specificity mitogen-activated protein kinase kinase 2 2
28038940 10.1016/j.bmc.2016.11.034 Cyclin-dependent kinase 11B 2
28038940 10.1016/j.bmc.2016.11.034 Tyrosine-protein kinase JAK1 2
28038940 10.1016/j.bmc.2016.11.034 Aurora kinase B 2
28038940 10.1016/j.bmc.2016.11.034 Serine/threonine-protein kinase 4 2
28038940 10.1016/j.bmc.2016.11.034 Mitogen-activated protein kinase 14 2
28038940 10.1016/j.bmc.2016.11.034 DNA-dependent protein kinase catalytic subunit 2
28038940 10.1016/j.bmc.2016.11.034 MAP/microtubule affinity-regulating kinase 3 2
28038940 10.1016/j.bmc.2016.11.034 Serine/threonine-protein kinase Nek7 2
28038940 10.1016/j.bmc.2016.11.034 Serine/threonine-protein kinase TBK1 2
28038940 10.1016/j.bmc.2016.11.034 Mitogen-activated protein kinase kinase kinase 2 2
28038940 10.1016/j.bmc.2016.11.034 Serine/threonine-protein kinase Nek6 2

Data from ChEMBL 36 via Core Engine