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Compound Detail

CHEMBL1236225

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CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236225
Phase Preclinical
Structure Type MOL
InChI Key KSWHNTPMGZKIOB-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
5.62
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.67
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O2
MW 284.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.22

Activity Summary

Ki 4 meas. best 10.66
IC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL1849
 Ki 10.66 7.5025 0.0 4
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL1849
 IC50 7.66 7.06 22.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 0.022 nM 10.66 Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as su... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 22.0 nM 7.66 Inhibition of wild type Mycobacterium tuberculosis inhA 24107081
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 50.7 nM 7.29 Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as su... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 114.0 nM 6.94 Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escheric... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 427.0 nM 6.37 Inhibition of Mycobacterium tuberculosis InhA V203A mutant expressed in Escheric... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 590.0 nM 6.23 Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as su... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 913.0 nM 6.04 Inhibition of Mycobacterium tuberculosis InhA V203A mutant expressed in Escheric... 29407960

Literature References

PubMed DOI Target Context # Activities
29407960 10.1016/j.ejmech.2018.01.047 Enoyl-[acyl-carrier-protein] reductase [NADH] 9
24107081 10.1021/jm4012033 Enoyl-[acyl-carrier-protein] reductase [NADH] 1
26227776 10.1016/j.bmcl.2015.07.019 ADMET 1
26227776 10.1016/j.bmcl.2015.07.019 No relevant target 1
26227776 10.1016/j.bmcl.2015.07.019 Unchecked 1
29407960 10.1016/j.ejmech.2018.01.047 Mycobacterium tuberculosis 1
29549838 10.1016/j.ejmech.2018.03.020 Mycobacterium tuberculosis 1
29549838 10.1016/j.ejmech.2018.03.020 Enoyl-[acyl-carrier-protein] reductase [NADH] 1

Data from ChEMBL 36 via Core Engine