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Compound Detail

CHEMBL3746640

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NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746640
Phase Preclinical
Structure Type MOL
InChI Key KQYTZJXGFPXBER-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

592.3
MW (Da)
3.64
ALogP
5
HBA
4
HBD
136.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F3IN4O4S
MW 592.34
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.74 8.16 1.8 3
A-375
CHEMBL613859
 IC50 8.4 8.4 4.0 1
HepG2
CHEMBL395
 IC50 8.3 8.3 5.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.05 7.48 9.0 2
A549
CHEMBL392
 IC50 6.73 6.73 185.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.167 mL.min-1.kg-1 Rattus norvegicus
F 78.0 % Rattus norvegicus
T1/2 32.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 1.8 nM 8.74 Inhibition of MEK1 in human HeLa-MaTu matched pair cells assessed as reduction i... 26611920
A-375 IC50 = 4.0 nM 8.4 Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati... 26611920
HepG2 IC50 = 5.0 nM 8.3 Antiproliferative activity against human HepG2 cells harboring N-Ras mutation 26611920
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 8.7 nM 8.06 Inhibition of MEK1 in human HeLa-MaTu-ADR matched pair cells assessed as reducti... 26611920
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Antiproliferative activity against human COLO205 cells harboring BRAF mutation 26611920
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 21.0 nM 7.68 Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubat... 26611920
NON-PROTEIN TARGET IC50 = 124.0 nM 6.91 Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat... 26611920
A549 IC50 = 185.0 nM 6.73 Antiproliferative activity against human A549 cells harboring K-Ras mutation 26611920
Carbonic anhydrase 2 IC50 = 5000.0 nM 5.3 Inhibition of human carbonic anhydrase 2 26611920

Literature References

PubMed DOI Target Context # Activities
26611920 10.1016/j.bmcl.2015.11.004 Dual specificity mitogen-activated protein kinase kinase 1 4
26611920 10.1016/j.bmcl.2015.11.004 Rattus norvegicus 4
26611920 10.1016/j.bmcl.2015.11.004 ADMET 3
26611920 10.1016/j.bmcl.2015.11.004 NON-PROTEIN TARGET 2
26611920 10.1016/j.bmcl.2015.11.004 A549 2
26611920 10.1016/j.bmcl.2015.11.004 A-375 1
26611920 10.1016/j.bmcl.2015.11.004 Carbonic anhydrase 2 1
26611920 10.1016/j.bmcl.2015.11.004 HepG2 1
26611920 10.1016/j.bmcl.2015.11.004 MCF7 1

Data from ChEMBL 36 via Core Engine