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

CHEMBL1491847

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
CNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2

Basic Information

ChEMBL ID CHEMBL1491847
Phase Preclinical
Structure Type MOL
InChI Key GQKCBYFGTYNZCM-XGGBRTKESA-N
8
Targets
26
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.8
MW (Da)
5.94
ALogP
3
HBA
3
HBD
36.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H51N3
MW 465.77
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 0.16

Activity Summary

EC50 14 meas. best 6.29
IC50 12 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
EC50 6.29 5.715 509.0 4
Unchecked
CHEMBL612545
IC50 5.62 4.892 2420.0 10
Streptokinase A
CHEMBL1293228
EC50 5.53 5.53 2943.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.49 5.49 3266.0 1
Unchecked
CHEMBL612545
EC50 5.48 5.402 3280.0 5
HEK293
CHEMBL614818
IC50 5.47 5.47 3373.0 1
Insulin-degrading enzyme
CHEMBL1293287
EC50 5.15 5.15 7021.0 1
Streptococcus
CHEMBL612313
EC50 5.09 5.09 8100.0 1
C-C chemokine receptor type 6
CHEMBL4423
IC50 4.67 4.67 21400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 509.0 nM 6.29 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2000.0 nM 5.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 2420.0 nM 5.62 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 2641.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptokinase A EC50 = 2943.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3266.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 3280.0 nM 5.48 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
HEK293 IC50 = 3373.0 nM 5.47 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Unchecked EC50 = 3490.0 nM 5.46 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 3705.0 nM 5.43 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 4214.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5144.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 5496.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Insulin-degrading enzyme EC50 = 7021.0 nM 5.15 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Unchecked IC50 = 7730.0 nM 5.11 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Streptococcus EC50 = 8100.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 10360.0 nM 4.99 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 12790.0 nM 4.89 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 14816.0 nM 4.83 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 16090.0 nM 4.79 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Data from ChEMBL 36 via Core Engine