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Compound Detail

CHEMBL1606

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Cl.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1606
Phase Preclinical
Structure Type MOL
InChI Key WESWYMRNZNDGBX-YLCXCWDSSA-N
Parent Compound CHEMBL172
Active Moiety CHEMBL172
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
4.45
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClF6N2O
MW 414.78
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.03

Activity Summary

IC50 12 meas. best 8.19
EC50 3 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.62 7.955 2.4 2
Plasmodium falciparum
CHEMBL364
 IC50 8.19 7.5317 6.5 6
Unchecked
CHEMBL612545
 EC50 5.4 5.4 3980.0 1
Unchecked
CHEMBL612545
 IC50 5.07 4.55 8609.4 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2.372 nM 8.62 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 6.5 nM 8.19 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 23815186
Plasmodium falciparum IC50 = 19.98 nM 7.7 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 23815186
Plasmodium falciparum IC50 = 27.98 nM 7.55 Antimalarial activity against multidrug-resistant Plasmodium falciparum TM90C2B ... 23815186
Plasmodium falciparum EC50 = 51.7 nM 7.29 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 51.12 nM 7.29 Antimalarial activity against multidrug-resistant Plasmodium falciparum TM90C2A ... 23815186
Plasmodium falciparum IC50 = 52.0 nM 7.28 Antiplasmodial activity against Plasmodium falciparum K1 assessed as reduction i... 32193929
Plasmodium falciparum IC50 = 65.55 nM 7.18 Antimalarial activity against multi drug resistant Plasmodium falciparum TM91C23... 23815186
Unchecked EC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 8609.37 nM 5.07 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
Unchecked IC50 = 18160.0 nM 4.74 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 22720.0 nM 4.64 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 37820.0 nM 4.42 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 40260.0 nM 4.39 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 90578.0 nM 4.04 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
23815186 10.1021/jm4006077 Plasmodium falciparum 10
20485427 10.1038/nature09107 Plasmodium falciparum 8
- 10.6019/CHEMBL3433997 Glucose transporter 2
34782182 10.1016/j.ejmech.2021.113981 Plasmodium berghei 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
20485427 10.1038/nature09107 Unchecked 2
20485427 10.1038/nature09107 HepG2 2
18579783 10.1073/pnas.0802982105 Huh-7 1
23815186 10.1021/jm4006077 Botulinum neurotoxin type A 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL4513141 Candida albicans 1
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513141 Escherichia coli 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513141 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513141 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513141 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Candida albicans 1

Data from ChEMBL 36 via Core Engine