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Compound Detail

CHEMBL216579

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O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216579
Phase Preclinical
Structure Type MOL
InChI Key YYMZSGIXLQPFAC-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.70
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H23N3O
MW 393.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis variant bovis
CHEMBL613086
 IC50 6.81 6.81 155.0 1
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL1849
 IC50 6.8 6.775 160.0 4
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 6.07 6.07 860.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.77 4.72 16900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis variant bovis IC50 = 155.0 nM 6.81 Antimycobacterial activity against Mycobacterium bovis BCG assessed as growth in... -
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 160.0 nM 6.8 Inhibition of Mycobacterium tuberculosis InhA using octenoyl-CoA as substrate as... -
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 160.0 nM 6.8 Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-CoA as subs... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 160.0 nM 6.8 Inhibition of Mycobacterium tuberculosis InhA 29549838
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 200.0 nM 6.7 Inhibition of Mycobacterium tuberculosis InhA 17723305
Mycobacterium tuberculosis IC50 = 200.0 nM 6.7 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 days 20727773
Unchecked IC50 = 860.0 nM 6.07 Inhibition of Mycobacterium tuberculosis His6-tagged InhA expressed in Escherich... 26142487
Plasmodium falciparum IC50 = 16900.0 nM 4.77 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 25311562
Plasmodium falciparum IC50 = 21600.0 nM 4.67 Antimalarial activity against Plasmodium falciparum Dd2 25311562

Literature References

PubMed DOI Target Context # Activities
26142487 10.1016/j.ejmech.2015.06.035 Mycobacterium tuberculosis 8
26142487 10.1016/j.ejmech.2015.06.035 Unchecked 3
25311562 10.1016/j.bmc.2014.09.040 Plasmodium falciparum 2
27490025 10.1016/j.ejmech.2016.07.028 Mycobacterium tuberculosis 2
20727773 10.1016/j.bmc.2010.07.010 Mycobacterium tuberculosis 2
17723305 10.1016/j.bmc.2007.08.013 Enoyl-[acyl-carrier-protein] reductase [NADH] 2
24140915 10.1016/j.ejmech.2013.09.041 Enoyl-[acyl-carrier-protein] reductase [NADH] 1
24269516 10.1016/j.ejmech.2013.10.069 ADMET 1
24269516 10.1016/j.ejmech.2013.10.069 HCT-116 1
24269516 10.1016/j.ejmech.2013.10.069 Enoyl-[acyl-carrier-protein] reductase [NADH] 1
24269516 10.1016/j.ejmech.2013.10.069 Mycobacterium tuberculosis 1
17034137 10.1021/jm060715y Enoyl-[acyl-carrier-protein] reductase [NADH] 1
24140915 10.1016/j.ejmech.2013.09.041 Mycobacterium tuberculosis 1
29407960 10.1016/j.ejmech.2018.01.047 Enoyl-[acyl-carrier-protein] reductase [NADH] 1
31227345 10.1016/j.bmcl.2019.06.015 Enoyl-[acyl-carrier-protein] reductase [NADH] 1
31227345 10.1016/j.bmcl.2019.06.015 Mycobacterium tuberculosis 1
29549838 10.1016/j.ejmech.2018.03.020 Enoyl-[acyl-carrier-protein] reductase [NADH] 1
27490025 10.1016/j.ejmech.2016.07.028 Enoyl-[acyl-carrier-protein] reductase [NADH] 1

Data from ChEMBL 36 via Core Engine