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Compound Detail

CHEMBL4764956

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O=C(Cc1ccc(O)cc1)N1CC(CNc2ccccc2)C2(C1)CN(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764956
Phase Preclinical
Structure Type MOL
InChI Key MBEJNVLJLLEPHL-UHFFFAOYSA-N
3
Targets
20
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
4.01
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O2
MW 427.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.46

Activity Summary

IC50 20 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.81 6.2089 15.5 9
Plasmodium falciparum
CHEMBL364
 IC50 7.44 6.606 36.0 10
Plasmodium berghei
CHEMBL612653
 IC50 6.7 6.7 201.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.5 nM 7.81 Binding affinity to CARL E1104K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium falciparum IC50 = 36.0 nM 7.44 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 tra... 33573376
Plasmodium falciparum IC50 = 37.0 nM 7.43 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 tr... 33573376
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... 33573376
Unchecked IC50 = 78.7 nM 7.1 Binding affinity to wild type CARL in multidrug-resistant Plasmodium falciparum ... 33573376
Plasmodium falciparum IC50 = 140.0 nM 6.85 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... 33573376
Plasmodium falciparum IC50 = 143.0 nM 6.84 Antiplasmodial activity against asexual blood stage Plasmodium falciparum Dd2 as... 33573376
Plasmodium berghei IC50 = 201.0 nM 6.7 Antiplasmodial activity against Plasmodium berghei ANKA sporozoites liver stage ... 33573376
Plasmodium falciparum IC50 = 246.0 nM 6.61 Antiplasmodial activity against asexual stage Plasmodium falciparum NF54 assesse... 33573376
Plasmodium falciparum IC50 = 244.0 nM 6.61 Antiplasmodial activity against asexual stage (V) Plasmodium falciparum NF54 gam... 33573376
Unchecked IC50 = 279.2 nM 6.55 Binding affinity to CARL 11072V mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 376.9 nM 6.42 Binding affinity to CARL M1050I mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium falciparum IC50 = 614.0 nM 6.21 Antiplasmodial activity against asexual stage Plasmodium falciparum NF54 assesse... 33573376
Unchecked IC50 = 735.5 nM 6.13 Binding affinity to CARL L1108W mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1105.0 nM 5.96 Binding affinity to CARL V1053G mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1223.3 nM 5.91 Binding affinity to CARL A1122E mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium falciparum IC50 = 4400.0 nM 5.36 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... 33573376
Plasmodium falciparum IC50 = 4502.0 nM 5.35 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 KA... 33573376
Unchecked IC50 = 7518.2 nM 5.12 Binding affinity to CARL L1073Q mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 13342.2 nM 4.88 Binding affinity to CARL I1139K mutant in multidrug-resistant Plasmodium falcipa... 33573376

Literature References

PubMed DOI Target Context # Activities
33573376 10.1021/acs.jmedchem.1c00034 Unchecked 21
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium falciparum 19
33573376 10.1021/acs.jmedchem.1c00034 CHO 1
33573376 10.1021/acs.jmedchem.1c00034 HepG2 1
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium berghei 1
33573376 10.1021/acs.jmedchem.1c00034 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine