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Compound Detail

CHEMBL1794051

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Oc1c(Br)cc(C=C2c3cc(I)ccc3NC2O)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1794051
Phase Preclinical
Structure Type MOL
InChI Key UFKSWYKDQZBJTH-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

523.0
MW (Da)
4.81
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10Br2INO2
MW 522.96
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.08

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.05 8.05 9.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.1 4.95 7943.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 9.0 nM 8.05 Inhibitory concentration against raf kinase. 11591521
RAF proto-oncogene serine/threonine-protein kinase IC50 = 9.0 nM 8.05 Inhibition of cRaf1 kinase in cascade assay 10698440
RAF proto-oncogene serine/threonine-protein kinase IC50 = 9.0 nM 8.05 Inhibition of Raf1 kinase 18346893
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
11591521 10.1016/s0960-894x(01)00571-6 RAF proto-oncogene serine/threonine-protein kinase 1
10698440 10.1016/s0960-894x(99)00668-x RAF proto-oncogene serine/threonine-protein kinase 1
10698440 10.1016/s0960-894x(99)00668-x Unchecked 1
18346893 10.1016/j.bmcl.2008.02.068 RAF proto-oncogene serine/threonine-protein kinase 1
17360676 10.1073/pnas.0611681104 Dengue virus 1

Data from ChEMBL 36 via Core Engine