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Compound Detail

CHEMBL2048720

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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048720
Phase Preclinical
Structure Type MOL
InChI Key PPBYGOIXJTYVGU-FDYZEBBJSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.11
ALogP
4
HBA
3
HBD
111.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN4O3
MW 458.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 9.3
Kd 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 9.3 9.26 0.5 2
BXPC-3
CHEMBL614530
 IC50 9.22 9.22 0.6 1
A549
CHEMBL392
 IC50 9.1 9.1 0.8 1
HeLa
CHEMBL399
 IC50 8.77 8.77 1.7 1
NCI-H460
CHEMBL396
 IC50 8.42 8.42 3.8 2
Unchecked
CHEMBL612545
 Kd 7.14 7.14 72.0 1
Unchecked
CHEMBL612545
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.5 nM 9.3 Cytotoxicity against human HT-29 cells after 48 hrs by XTT assay 22727370
BXPC-3 IC50 = 0.6 nM 9.22 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
HT-29 IC50 = 0.6 nM 9.22 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
A549 IC50 = 0.8 nM 9.1 Cytotoxicity against human A549 cells after 48 hrs by WST-8 assay 22727370
HeLa IC50 = 1.7 nM 8.77 Cytotoxicity against human HeLa cells after 48 hrs by WST-8 assay 22727370
NCI-H460 IC50 = 3.8 nM 8.42 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 31759826
NCI-H460 IC50 = 3.8 nM 8.42 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 32278711
Unchecked Kd = 72.0 nM 7.14 Binding affinity to bovine brain tubulin by spectrophotometric analysis 22727370
Unchecked IC50 = 900.0 nM 6.05 Inhibition of bovine brain microtubule polymerization by spectrophotometric anal... 22727370

Literature References

PubMed DOI Target Context # Activities
22727370 10.1016/j.bmc.2012.05.059 HeLa 6
22727370 10.1016/j.bmc.2012.05.059 Unchecked 2
22727370 10.1016/j.bmc.2012.05.059 HT-29 1
22727370 10.1016/j.bmc.2012.05.059 A549 1
31759826 10.1016/j.bmc.2019.115186 NCI-H460 1
31759826 10.1016/j.bmc.2019.115186 Unchecked 1
31759826 10.1016/j.bmc.2019.115186 Tubulin 1
32278711 10.1016/j.bmc.2020.115435 NCI-H460 1
32278711 10.1016/j.bmc.2020.115435 BXPC-3 1
32278711 10.1016/j.bmc.2020.115435 HT-29 1
32278711 10.1016/j.bmc.2020.115435 Tubulin 1

Data from ChEMBL 36 via Core Engine