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Compound Detail

CHEMBL4800129

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CONC(=O)c1ccccc1Nc1cc(Nc2cc3n(n2)CCC3)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800129
Phase Preclinical
Structure Type MOL
InChI Key FKKDOBOVDLJHBS-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
3.66
ALogP
7
HBA
3
HBD
93.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN6O2
MW 398.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

IC50 6 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.24 9.24 0.6 1
MDA-MB-231
CHEMBL400
 IC50 6.85 6.85 140.0 1
786-0
CHEMBL613102
 IC50 6.47 6.47 340.0 1
NCI-H1975
CHEMBL614348
 IC50 6.44 6.44 360.0 1
DU-145
CHEMBL613508
 IC50 6.4 6.4 400.0 1
BXPC-3
CHEMBL614530
 IC50 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.57 nM 9.24 Inhibition of tracer 236 binding to recombinant human GST-tagged full length FAK... 32784087
MDA-MB-231 IC50 = 140.0 nM 6.85 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 32784087
786-0 IC50 = 340.0 nM 6.47 Antiproliferative activity against human 786-O cells assessed as reduction in ce... 32784087
NCI-H1975 IC50 = 360.0 nM 6.44 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 32784087
DU-145 IC50 = 400.0 nM 6.4 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 32784087
BXPC-3 IC50 = 1180.0 nM 5.93 Antiproliferative activity against human BXPC-3 cells assessed as reduction in c... 32784087

Literature References

PubMed DOI Target Context # Activities
32784087 10.1016/j.bmcl.2020.127459 786-0 1
32784087 10.1016/j.bmcl.2020.127459 DU-145 1
32784087 10.1016/j.bmcl.2020.127459 NCI-H1975 1
32784087 10.1016/j.bmcl.2020.127459 BXPC-3 1
32784087 10.1016/j.bmcl.2020.127459 MDA-MB-231 1
32784087 10.1016/j.bmcl.2020.127459 Unchecked 1

Data from ChEMBL 36 via Core Engine