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Compound Detail

CHEMBL3806242

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CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccccc3)CCC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3806242
Phase Preclinical
Structure Type MOL
InChI Key TUWHKPGGQKWBSS-DOEKTCAHSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

389.6
MW (Da)
6.25
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35NO
MW 389.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.74

Activity Summary

IC50 6 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.66 5.66 2200.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.51 5.42 3100.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 5.43 5.365 3700.0 2
Leishmania guyanensis
CHEMBL612793
 IC50 4.69 4.69 20400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 2200.0 nM 5.66 Leishmanicidal activity against promastigote form of Leishmania donovani MHOM/IN... 27318121
Leishmania infantum IC50 = 3100.0 nM 5.51 Leishmanicidal activity against promastigote form of Leishmania infantum MCAN/ES... 27318121
Leishmania amazonensis IC50 = 3700.0 nM 5.43 Leishmanicidal activity against promastigote form of Leishmania amazonensis MHOM... 27318121
Leishmania infantum IC50 = 4700.0 nM 5.33 Leishmanicidal activity against amastigote form of Leishmania infantum MCAN/ES/9... 27318121
Leishmania amazonensis IC50 = 5000.0 nM 5.3 Leishmanicidal activity against amastigote form of Leishmania amazonensis MHOM/B... 27318121
Leishmania guyanensis IC50 = 20400.0 nM 4.69 Leishmanicidal activity against promastigote form of Leishmania guyanensis 141/9... 27318121

Literature References

PubMed DOI Target Context # Activities
27318121 10.1016/j.ejmech.2016.06.004 Unchecked 6
26849852 10.1021/acs.jnatprod.5b00990 Leishmania donovani 2
27318121 10.1016/j.ejmech.2016.06.004 Leishmania infantum 2
27318121 10.1016/j.ejmech.2016.06.004 Leishmania amazonensis 2
27318121 10.1016/j.ejmech.2016.06.004 Leishmania donovani 1
27318121 10.1016/j.ejmech.2016.06.004 Leishmania guyanensis 1
27318121 10.1016/j.ejmech.2016.06.004 Mus musculus 1
30056282 10.1016/j.ejmech.2018.07.051 NIH3T3 1
30056282 10.1016/j.ejmech.2018.07.051 MCF7 1
30056282 10.1016/j.ejmech.2018.07.051 A2780 1
30056282 10.1016/j.ejmech.2018.07.051 FaDu 1
30056282 10.1016/j.ejmech.2018.07.051 HT-29 1
30056282 10.1016/j.ejmech.2018.07.051 SW-1736 1

Data from ChEMBL 36 via Core Engine