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Compound Detail

CHEMBL5860531

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NCC1CCN(c2ccc(S(=O)(=O)N[C@@H]3CCNC3)c(S(N)(=O)=O)c2-c2nnn[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5860531
Phase Preclinical
Structure Type MOL
InChI Key YLZTXNROHIZRBZ-GFCCVEGCSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
-1.67
ALogP
10
HBA
5
HBD
202.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N9O4S2
MW 485.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.96 9.255 0.1 4
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 9.28 9.115 0.5 2
Beta-lactamase
CHEMBL1293244
 IC50 8.74 8.6 1.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.11 nM 9.96 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 0.16 nM 9.8 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Metallo-beta-lactamase type 2 IC50 = 0.53 nM 9.28 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Metallo-beta-lactamase type 2 IC50 = 1.13 nM 8.95 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Beta-lactamase IC50 = 1.83 nM 8.74 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 1.8 nM 8.74 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Unchecked IC50 = 3.0 nM 8.52 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -
Beta-lactamase IC50 = 3.43 nM 8.46 Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... -

Data from ChEMBL 36 via Core Engine