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Compound Detail

CHEMBL4217754

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Fc1ccc2scc(-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217754
Phase Preclinical
Structure Type MOL
InChI Key OGKDSZQVPAJLSA-UHFFFAOYSA-N
7
Targets
29
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

476.0
MW (Da)
7.50
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23ClFN3S
MW 476.02
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

IC50 29 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 7.22 6.0961 60.0 18
Leishmania braziliensis
CHEMBL612878
 IC50 6.42 6.36 380.0 2
Leishmania tropica
CHEMBL612881
 IC50 6.37 6.36 430.0 3
HMEC-1
CHEMBL4296433
 IC50 5.76 5.76 1720.0 1
CFPAC-1
CHEMBL613506
 IC50 5.71 5.71 1930.0 1
THP-1
CHEMBL614245
 IC50 5.33 5.33 4730.0 2
BMDM
CHEMBL4296525
 IC50 5.18 5.18 6620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 60.0 nM 7.22 Potentiation of amphotericin B induced antileishmanial activity against promasti... 31299585
Leishmania infantum IC50 = 70.0 nM 7.16 Potentiation of amphotericin B induced antileishmanial activity against promasti... 31299585
Leishmania braziliensis IC50 = 380.0 nM 6.42 Antileishmanial activity against promastigote stage of Leishmania braziliensis M... 31299585
Leishmania infantum IC50 = 390.0 nM 6.41 Antileishmanial activity against intracellular amastigote stage of Leishmania in... 31299585
Leishmania infantum IC50 = 410.0 nM 6.39 Antileishmanial activity against antimony resistant promastigote stage of Leishm... 31299585
Leishmania tropica IC50 = 430.0 nM 6.37 Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... 30034591
Leishmania infantum IC50 = 430.0 nM 6.37 Antileishmanial activity against miltefosine resistant promastigote stage of Lei... 31299585
Leishmania tropica IC50 = 440.0 nM 6.36 Antileishmanial activity against promastigote stage of Leishmania tropica MHOM/I... 31299585
Leishmania infantum IC50 = 440.0 nM 6.36 Antileishmanial activity against antimony resistant intracellular amastigote sta... 31299585
Leishmania tropica IC50 = 450.0 nM 6.35 Antileishmanial activity against intracellular amastigote stage of Leishmania tr... 31299585
Leishmania infantum IC50 = 450.0 nM 6.35 Antileishmanial activity against miltefosine and paromomycin resistant promastig... 31299585
Leishmania infantum IC50 = 480.0 nM 6.32 Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... 30034591
Leishmania infantum IC50 = 480.0 nM 6.32 Antileishmanial activity against miltefosine and paromomycin resistant intracell... 31299585
Leishmania infantum IC50 = 500.0 nM 6.3 Antileishmanial activity against miltefosine resistant intracellular amastigote ... 31299585
Leishmania braziliensis IC50 = 500.0 nM 6.3 Antileishmanial activity against intracellular amastigote stage of Leishmania br... 31299585
Leishmania infantum IC50 = 510.0 nM 6.29 Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... 31299585
Leishmania infantum IC50 = 510.0 nM 6.29 Antileishmanial activity against promastigote stage of Leishmania infantum LEM30... 31299585
Leishmania infantum IC50 = 580.0 nM 6.24 Antileishmanial activity against amastigote stage of Leishmania infantum infecte... 30034591
Leishmania infantum IC50 = 690.0 nM 6.16 Potentiation of miltefosine induced antileishmanial activity against promastigot... 31299585
Leishmania infantum IC50 = 960.0 nM 6.02 Potentiation of miltefosine induced antileishmanial activity against promastigot... 31299585

Literature References

PubMed DOI Target Context # Activities
31299585 10.1016/j.ejmech.2019.07.010 Leishmania infantum 45
30034591 10.1021/acsmedchemlett.8b00053 Leishmania infantum 8
31299585 10.1016/j.ejmech.2019.07.010 Unchecked 7
30034591 10.1021/acsmedchemlett.8b00053 Mus musculus 6
31299585 10.1016/j.ejmech.2019.07.010 THP-1 5
31299585 10.1016/j.ejmech.2019.07.010 MRC5 4
30034591 10.1021/acsmedchemlett.8b00053 Unchecked 3
31299585 10.1016/j.ejmech.2019.07.010 Leishmania braziliensis 3
31299585 10.1016/j.ejmech.2019.07.010 Leishmania tropica 3
30034591 10.1021/acsmedchemlett.8b00053 BMDM 2
30034591 10.1021/acsmedchemlett.8b00053 Leishmania tropica 1
30034591 10.1021/acsmedchemlett.8b00053 THP-1 1
31299585 10.1016/j.ejmech.2019.07.010 BMDM 1
31299585 10.1016/j.ejmech.2019.07.010 HMEC-1 1
31299585 10.1016/j.ejmech.2019.07.010 CFPAC-1 1

Data from ChEMBL 36 via Core Engine