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Compound Detail

CHEMBL5767480

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NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCN(CCO)CC2)c1-c1nn[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5767480
Phase Preclinical
Structure Type MOL
InChI Key XFLPTMBRHXEMJZ-GFCCVEGCSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
-2.73
ALogP
11
HBA
5
HBD
199.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N9O5S2
MW 501.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.60

Activity Summary

IC50 12 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 10.1 9.2967 0.1 3
Beta-lactamase
CHEMBL1293244
 IC50 9.89 9.0767 0.1 3
Unchecked
CHEMBL612545
 IC50 9.82 8.745 0.1 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 0.08 nM 10.1 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Beta-lactamase IC50 = 0.13 nM 9.89 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 0.15 nM 9.82 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 0.59 nM 9.23 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Metallo-beta-lactamase type 2 IC50 = 1.2 nM 8.92 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Metallo-beta-lactamase type 2 IC50 = 1.35 nM 8.87 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Beta-lactamase IC50 = 2.07 nM 8.68 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Beta-lactamase IC50 = 2.17 nM 8.66 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 2.45 nM 8.61 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 3.06 nM 8.51 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 6.33 nM 8.2 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 7.94 nM 8.1 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -

Data from ChEMBL 36 via Core Engine