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Compound Detail

CHEMBL1186409

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CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1186409
Phase Preclinical
Structure Type MOL
InChI Key OTHITMYLBRCVIT-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
7.32
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H27N4S+
MW 487.65
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -1.17

Activity Summary

IC50 11 meas. best 7.85
EC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.85 7.85 14.0 1
Serine/threonine-protein kinase AKT
CHEMBL2111353
 IC50 6.7 6.3733 199.6 6
Plasmodium falciparum
CHEMBL364
 EC50 6.5 6.42 314.5 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.28 6.28 520.0 1
Unchecked
CHEMBL612545
 IC50 6.2 6.2 625.0 1
HeLa
CHEMBL399
 IC50 6.17 6.17 670.0 1
ADMET
CHEMBL612558
 IC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 14.03 nM 7.85 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Serine/threonine-protein kinase AKT IC50 = 199.6 nM 6.7 Inhibition of AKT in human bortezomib-resistant ANBL6 cells assessed as reductio... 26254279
Serine/threonine-protein kinase AKT IC50 = 250.4 nM 6.6 Inhibition of AKT in human RPMI-8226 cells assessed as reduction of cell growth ... 26254279
Serine/threonine-protein kinase AKT IC50 = 277.0 nM 6.56 Inhibition of AKT in Melphalan Resistant human RPMI-8226 cells assessed as reduc... 26254279
Plasmodium falciparum EC50 = 314.5 nM 6.5 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Serine/threonine-protein kinase AKT IC50 = 356.5 nM 6.45 Inhibition of AKT in human ANBL-6 cells assessed as reduction of cell growth inc... 26254279
Serine/threonine-protein kinase AKT IC50 = 414.8 nM 6.38 Inhibition of AKT in bortezomib Resistant human RPMI-8226 cells assessed as redu... 26254279
Plasmodium falciparum EC50 = 460.0 nM 6.34 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
NON-PROTEIN TARGET IC50 = 520.0 nM 6.28 Antiviral activity against Parainfluenza virus 5 expressing renilla luciferase i... 21319800
Unchecked IC50 = 625.0 nM 6.2 Inhibition of AKT -mediated FOXO1a nuclear export in human 786-O cells 21319800
HeLa IC50 = 670.0 nM 6.17 Cytotoxicity in human HeLa cells assessed as luciferase activity after 24 hrs by... 21319800
Serine/threonine-protein kinase AKT IC50 = 2834.9 nM 5.55 Inhibition of AKT in human U-266 cells assessed as reduction of cell growth incu... 26254279
ADMET IC50 = 3180.0 nM 5.5 Cytotoxicity in human NHBE cells assessed as luciferase activity after 40 hrs by... 21319800

Literature References

PubMed DOI Target Context # Activities
26254279 10.18632/oncotarget.4214 Serine/threonine-protein kinase AKT 9
18691894 10.1016/j.bmc.2008.07.076 MDA-MB-231 7
18691894 10.1016/j.bmc.2008.07.076 ADMET 5
18691894 10.1016/j.bmc.2008.07.076 MDA-MB-468 5
18691894 10.1016/j.bmc.2008.07.076 MCF7 5
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 4
21319800 10.1021/jm100912b NON-PROTEIN TARGET 3
22096101 10.1126/science.1211936 Plasmodium yoelii 3
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
21319800 10.1021/jm100912b HeLa 2

Data from ChEMBL 36 via Core Engine