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Compound Detail

CHEMBL2376666

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NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376666
Phase Preclinical
Structure Type MOL
InChI Key IWMDPOIAMPDYQT-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
8
PK Parameters
19
Publications
0
Known Names

Molecular Properties

560.3
MW (Da)
3.82
ALogP
5
HBA
4
HBD
136.5
PSA (Ų)
0.33
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 C19H15F2IN4O4S
MW 560.32
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 8.4 8.4 4.0 2
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.85 7.85 14.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.64 7.64 23.0 1
A549
CHEMBL392
 IC50 6.88 6.88 132.0 1
LoVo
CHEMBL614721
 IC50 6.76 6.76 175.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.75 6.75 180.0 1
HCT-116
CHEMBL394
 IC50 6.75 6.75 180.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 6.28 6.28 530.0 1
Carbonic anhydrase 1
CHEMBL261
 IC50 5.32 5.32 4800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.5 mL.min-1.kg-1 Rattus norvegicus
CL 0.5 mL.min-1.kg-1 Rattus norvegicus
F 62.0 % Rattus norvegicus
F 62.0 % Rattus norvegicus
T1/2 110.0 hr Canis lupus familiaris
T1/2 34.0 hr Mus musculus
T1/2 32.0 hr 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
A-375 IC50 = 4.0 nM 8.4 Antiproliferative activity against human A375 cells expressing BRAF V600E mutant... 23474388
A-375 IC50 = 4.0 nM 8.4 Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati... 26611920
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 14.0 nM 7.85 Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay 23474388
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 14.0 nM 7.85 Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubat... 26611920
MIA PaCa-2 IC50 = 23.0 nM 7.64 Antiproliferative activity against human MIAPaCa2 cells 23474388
A549 IC50 = 132.0 nM 6.88 Antiproliferative activity against human A549 cells 23474388
LoVo IC50 = 175.0 nM 6.76 Antiproliferative activity against human LoVo cells 23474388
HCT-116 IC50 = 180.0 nM 6.75 Antiproliferative activity against human HCT116 cells expressing KRAS G13D mutan... 23474388
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat... 26611920
Carbonic anhydrase 2 IC50 = 530.0 nM 6.28 Inhibition of human carbonic anhydrase 2 26611920
Carbonic anhydrase 1 IC50 = 4800.0 nM 5.32 Inhibition of human carbonic anhydrase 1 26611920

Literature References

PubMed DOI Target Context # Activities
26611920 10.1016/j.bmcl.2015.11.004 Rattus norvegicus 4
23474388 10.1016/j.bmcl.2013.02.028 Rattus norvegicus 4
23474388 10.1016/j.bmcl.2013.02.028 Mus musculus 3
23474388 10.1016/j.bmcl.2013.02.028 A549 3
26611920 10.1016/j.bmcl.2015.11.004 ADMET 3
23474388 10.1016/j.bmcl.2013.02.028 HCT-116 2
26611920 10.1016/j.bmcl.2015.11.004 Carbonic anhydrase 1 1
23474388 10.1016/j.bmcl.2013.02.028 Unchecked 1
26611920 10.1016/j.bmcl.2015.11.004 A549 1
26611920 10.1016/j.bmcl.2015.11.004 Carbonic anhydrase 2 1
26611920 10.1016/j.bmcl.2015.11.004 NON-PROTEIN TARGET 1
26611920 10.1016/j.bmcl.2015.11.004 A-375 1
26611920 10.1016/j.bmcl.2015.11.004 Dual specificity mitogen-activated protein kinase kinase 1 1
23474388 10.1016/j.bmcl.2013.02.028 Dual specificity mitogen-activated protein kinase kinase 1 1
23474388 10.1016/j.bmcl.2013.02.028 A-375 1
23474388 10.1016/j.bmcl.2013.02.028 ADMET 1
23474388 10.1016/j.bmcl.2013.02.028 LoVo 1
23474388 10.1016/j.bmcl.2013.02.028 MIA PaCa-2 1
23474388 10.1016/j.bmcl.2013.02.028 Canis familiaris 1

Data from ChEMBL 36 via Core Engine