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Compound Detail

CHEMBL3884960

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

Basic Information

ChEMBL ID CHEMBL3884960
Phase Preclinical
Structure Type MOL
InChI Key WOQNVLPDIGPVKR-UHFFFAOYSA-N
10
Targets
17
Activities
1
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

465.0
MW (Da)
4.54
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.50
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 C24H25ClN6O2
MW 464.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.52

Activity Summary

IC50 17 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.2 9.2 0.6 1
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 IC50 8.29 7.6733 5.1 3
BaF3
CHEMBL614524
 IC50 8.0 7.27 10.0 5
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.11 7.11 78.0 1
SK-CO-1
CHEMBL1075576
 IC50 6.53 6.53 294.0 1
Unchecked
CHEMBL612545
 IC50 6.28 5.91 524.0 2
SW-620
CHEMBL612262
 IC50 6.12 6.12 767.0 1
PANC-1
CHEMBL614139
 IC50 5.9 5.9 1260.0 1
ASPC1
CHEMBL612588
 IC50 5.73 5.73 1850.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.1 5.1 7890.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1017 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 = 0.63 nM 9.2 Inhibition of FLT3 (unknown origin) 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 5.1 nM 8.29 Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculov... 28011204
Mitogen-activated protein kinase kinase kinase 7 IC50 = 5.1 nM 8.29 Inhibition of TAK1 (unknown origin) by LanthaScreen assay 28038940
BaF3 IC50 = 10.0 nM 8.0 Antiproliferative activity against mouse BA/F3 cells harboring NRAS G12D mutant ... 28038940
BaF3 IC50 = 28.0 nM 7.55 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 61.0 nM 7.21 Antiproliferative activity against mouse BA/F3 cells harboring NRAS G12D mutant ... 28038940
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 78.0 nM 7.11 Inhibition of full length recombinant human His-tagged MEK1 expressed in baculov... 28011204
BaF3 IC50 = 93.0 nM 7.03 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 274.0 nM 6.56 Antiproliferative activity against mouse BA/F3 cells after 72 hrs by CellTiter-G... 28038940
SK-CO-1 IC50 = 294.0 nM 6.53 Antiproliferative activity against human SKCO1 cells harboring KRAS G12V mutant ... 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 360.0 nM 6.44 Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide... 28011204
Unchecked IC50 = 524.0 nM 6.28 Antiproliferative activity against human URMC6 cells harboring wild type KRAS af... 28038940
SW-620 IC50 = 767.0 nM 6.12 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 28038940
PANC-1 IC50 = 1260.0 nM 5.9 Antiproliferative activity against human PANC1 cells harboring KRAS G12D mutant ... 28038940
ASPC1 IC50 = 1850.0 nM 5.73 Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant ... 28038940
Unchecked IC50 = 2880.0 nM 5.54 Antiproliferative activity against human SW156 cells harboring wild type KRAS af... 28038940
Mitogen-activated protein kinase 1 IC50 = 7890.0 nM 5.1 Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escheri... 28011204

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 5
28038940 10.1016/j.bmc.2016.11.034 Unchecked 3
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase kinase kinase 7 3
28011204 10.1016/j.bmc.2016.11.035 Unchecked 2
28038940 10.1016/j.bmc.2016.11.034 NALM-6 1
28038940 10.1016/j.bmc.2016.11.034 U-937 1
28038940 10.1016/j.bmc.2016.11.034 HEL 1
28038940 10.1016/j.bmc.2016.11.034 NCI-H358 1
28038940 10.1016/j.bmc.2016.11.034 NCI-H23 1
28038940 10.1016/j.bmc.2016.11.034 ASPC1 1
28038940 10.1016/j.bmc.2016.11.034 PANC-1 1
28038940 10.1016/j.bmc.2016.11.034 SK-CO-1 1
28038940 10.1016/j.bmc.2016.11.034 SW-620 1
28038940 10.1016/j.bmc.2016.11.034 Receptor-type tyrosine-protein kinase FLT3 1
28038940 10.1016/j.bmc.2016.11.034 MOLM-14 1
28011204 10.1016/j.bmc.2016.11.035 ADMET 1
28011204 10.1016/j.bmc.2016.11.035 Mitogen-activated protein kinase 1 1
28011204 10.1016/j.bmc.2016.11.035 Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine