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Compound Detail

CHEMBL4174518

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NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1C(=O)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174518
Phase Preclinical
Structure Type MOL
InChI Key SURAWYIAXPVHGO-XDBKRARRSA-O
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

769.5
MW (Da)
-2.39
ALogP
19
HBA
8
HBD
348.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N8O15P2+
MW 769.53
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness 0.55

Activity Summary

Ki 6 meas. best 9.12
IC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL1849
 Ki 9.12 7.9833 0.8 6
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL1849
 IC50 7.72 6.9 19.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 0.75 nM 9.12 Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-CoA as subs... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 2.1 nM 8.68 Inhibition of Mycobacterium tuberculosis InhA I21V mutant using trans-2-decenoyl... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 5.0 nM 8.3 Inhibition of Mycobacterium tuberculosis InhA T2A mutant 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 5.3 nM 8.28 Inhibition of Mycobacterium tuberculosis InhA S94A mutant using trans-2-decenoyl... 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 19.0 nM 7.72 Inhibition of Mycobacterium tuberculosis InhA T2A mutant 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 172.0 nM 6.76 Inhibition of Mycobacterium tuberculosis InhA D2A mutant 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 172.0 nM 6.76 Inhibition of Mycobacterium tuberculosis InhA S94A mutant 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 323.0 nM 6.49 Inhibition of Mycobacterium tuberculosis InhA D2A mutant 29407960
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 323.0 nM 6.49 Inhibition of Mycobacterium tuberculosis InhA S94A mutant 29407960

Literature References

PubMed DOI Target Context # Activities
29407960 10.1016/j.ejmech.2018.01.047 Enoyl-[acyl-carrier-protein] reductase [NADH] 9
29407960 10.1016/j.ejmech.2018.01.047 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine