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Compound Detail

CHEMBL3883384

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

Basic Information

ChEMBL ID CHEMBL3883384
Phase Preclinical
Structure Type MOL
InChI Key SCMLGVPMSXTUNC-UHFFFAOYSA-N
11
Targets
18
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.0
MW (Da)
4.49
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.44
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 C24H26ClN7O
MW 463.97
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

IC50 17 meas. best 8.52
Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.52 8.3233 3.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.4 8.4 4.0 1
ASPC1
CHEMBL612588
 IC50 7.75 7.75 18.0 1
SK-CO-1
CHEMBL1075576
 IC50 7.54 7.54 29.0 1
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 IC50 7.3 7.2 50.0 4
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.27 7.27 54.0 1
Unchecked
CHEMBL612545
 IC50 7.21 7.145 61.0 2
SW-620
CHEMBL612262
 IC50 7.17 7.17 67.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 6.85 6.85 142.0 1
Mitogen-activated protein kinase kinase kinase 7
CHEMBL5776
 Ki 6.8 6.8 160.0 1
PANC-1
CHEMBL614139
 IC50 6.39 6.39 410.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.96 5.96 1090.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.18 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 3.0 nM 8.52 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
Proto-oncogene tyrosine-protein kinase Src IC50 = 4.0 nM 8.4 Inhibition of recombinant human His-tagged full length SRC expressed in baculovi... 31935084
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... 28038940
BaF3 IC50 = 7.0 nM 8.15 Antiproliferative activity against mouse BA/F3 cells after 72 hrs by CellTiter-G... 28038940
ASPC1 IC50 = 18.0 nM 7.75 Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant ... 28038940
SK-CO-1 IC50 = 29.0 nM 7.54 Antiproliferative activity against human SKCO1 cells harboring KRAS G12V mutant ... 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 50.0 nM 7.3 Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculov... 28011204
Mitogen-activated protein kinase kinase kinase 7 IC50 = 50.0 nM 7.3 Inhibition of TAK1 (unknown origin) by LanthaScreen assay 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 50.0 nM 7.3 Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 50... 31935084
Fibroblast growth factor receptor 1 IC50 = 54.0 nM 7.27 Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed... 31935084
Unchecked IC50 = 61.0 nM 7.21 Antiproliferative activity against human URMC6 cells harboring wild type KRAS af... 28038940
SW-620 IC50 = 67.0 nM 7.17 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 28038940
Unchecked IC50 = 83.0 nM 7.08 Antiproliferative activity against human SW156 cells harboring wild type KRAS af... 28038940
Mitogen-activated protein kinase kinase kinase 7 IC50 = 125.0 nM 6.9 Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide... 28011204
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 142.0 nM 6.85 Inhibition of full length recombinant human His-tagged MEK1 expressed in baculov... 28011204
Mitogen-activated protein kinase kinase kinase 7 Ki = 160.0 nM 6.8 Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide... 28011204
PANC-1 IC50 = 410.0 nM 6.39 Antiproliferative activity against human PANC1 cells harboring KRAS G12D mutant ... 28038940
Mitogen-activated protein kinase 1 IC50 = 1090.0 nM 5.96 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 6
28011204 10.1016/j.bmc.2016.11.035 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 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 Unchecked 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 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 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