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Compound Detail

CHEMBL1587181

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CC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1587181
Phase Preclinical
Structure Type MOL
InChI Key IRKSULICTUSQPI-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.0
MW (Da)
4.00
ALogP
5
HBA
0
HBD
49.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29ClN4OS
MW 421.01
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

EC50 10 meas. best 6.32
IC50 5 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.32 6.32 481.0 1
BJ
CHEMBL614358
 EC50 6.23 5.6325 588.0 4
Unchecked
CHEMBL612545
 IC50 6.17 5.5267 680.0 3
Streptokinase A
CHEMBL1293228
 EC50 5.75 5.595 1794.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.53 5.53 2964.0 1
Unchecked
CHEMBL612545
 EC50 5.27 5.27 5423.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.07 5.07 8610.0 1
Streptococcus
CHEMBL612313
 EC50 4.85 4.85 14105.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.63 4.63 23300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 481.0 nM 6.32 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
BJ EC50 = 588.0 nM 6.23 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked IC50 = 680.0 nM 6.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 1270.0 nM 5.9 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Streptokinase A EC50 = 1794.0 nM 5.75 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
BJ EC50 = 2017.0 nM 5.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 2964.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 3603.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 4686.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5423.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5409.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 8610.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Streptococcus EC50 = 14105.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 23300.0 nM 4.63 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 30600.0 nM 4.51 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine