Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1481347

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Br.CCCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2

Basic Information

ChEMBL ID CHEMBL1481347
Phase Preclinical
Structure Type MOL
InChI Key FMEVPWMERPCLCQ-UHFFFAOYSA-N
Parent Compound CHEMBL1622994
Active Moiety CHEMBL1622994
9
Targets
29
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
5.09
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.62
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35BrN2
MW 395.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.32

Activity Summary

EC50 18 meas. best 6.68
IC50 11 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 6.68 5.2313 210.0 8
Sphingosine 1-phosphate receptor 2
CHEMBL2955
IC50 6.48 6.005 333.0 2
BJ
CHEMBL614358
EC50 6.15 5.6225 706.0 4
Unchecked
CHEMBL612545
IC50 5.89 5.2329 1290.0 7
Protein RecA
CHEMBL1741171
EC50 5.74 5.74 1830.0 1
Streptokinase A
CHEMBL1293228
EC50 5.31 5.17 4855.0 2
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.25 5.25 5581.0 1
Calpain-2 catalytic subunit
CHEMBL4143
IC50 5.17 5.17 6719.0 1
Streptococcus
CHEMBL612313
EC50 5.05 5.05 8862.0 1
No relevant target
CHEMBL2362975
EC50 4.8 4.8 15801.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 210.0 nM 6.68 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Sphingosine 1-phosphate receptor 2 IC50 = 333.0 nM 6.48 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
BJ EC50 = 706.0 nM 6.15 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 779.0 nM 6.11 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Protein RecA EC50 = 1830.0 nM 5.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 2419.0 nM 5.62 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
BJ EC50 = 2458.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 2680.0 nM 5.57 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Sphingosine 1-phosphate receptor 2 IC50 = 2943.0 nM 5.53 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
BJ EC50 = 3259.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3445.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptokinase A EC50 = 4855.0 nM 5.31 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked IC50 = 5170.0 nM 5.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Streptococcus sp. 'group A' EC50 = 5581.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 5726.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Calpain-2 catalytic subunit IC50 = 6719.0 nM 5.17 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Streptococcus EC50 = 8862.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 9263.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 9770.0 nM 5.01 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine