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Compound Detail

CHEMBL4228999

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O=C(NOC(CO)CO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228999
Phase Preclinical
Structure Type MOL
InChI Key VUJYNHRRRJUAHQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

504.2
MW (Da)
3.07
ALogP
6
HBA
4
HBD
104.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F2IN2O5
MW 504.23
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 8.33 8.33 4.7 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.97 7.97 10.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 43318.0 ng.hr.mL-1 Rattus norvegicus
CL 3.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 26932.15 nM Rattus norvegicus
F 80.0 % Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 4.7 nM 8.33 Antiproliferative activity against human COLO205 cells harboring BRAF mutant/wil... 29317148
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 10.8 nM 7.97 Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 h... 29317148

Literature References

PubMed DOI Target Context # Activities
29317148 10.1016/j.bmc.2017.12.019 Rattus norvegicus 6
29317148 10.1016/j.bmc.2017.12.019 COLO 205 2
29317148 10.1016/j.bmc.2017.12.019 Dual specificity mitogen-activated protein kinase kinase 1 1
29317148 10.1016/j.bmc.2017.12.019 A549 1
29317148 10.1016/j.bmc.2017.12.019 MDA-MB-231 1
29317148 10.1016/j.bmc.2017.12.019 Calu-6 1
29317148 10.1016/j.bmc.2017.12.019 SW480 1
29317148 10.1016/j.bmc.2017.12.019 DLD-1 1
29317148 10.1016/j.bmc.2017.12.019 HT-29 1
29317148 10.1016/j.bmc.2017.12.019 U-937 1
29317148 10.1016/j.bmc.2017.12.019 HeLa 1
29317148 10.1016/j.bmc.2017.12.019 NCI-H1299 1
29317148 10.1016/j.bmc.2017.12.019 Mus musculus 1

Data from ChEMBL 36 via Core Engine