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Compound Detail

CHEMBL1420037

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CC1(C)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1420037
Phase Preclinical
Structure Type MOL
InChI Key RHBZJKSXRYFQPC-UHFFFAOYSA-M
Parent Compound CHEMBL1619939
Active Moiety CHEMBL1619939
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
5.73
ALogP
2
HBA
0
HBD
9.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40IN3
MW 569.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.31

Activity Summary

EC50 6 meas. best 6.23
IC50 4 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.23 5.6825 591.0 4
Unchecked
CHEMBL612545
 EC50 5.98 5.7 1050.0 2
Unchecked
CHEMBL612545
 IC50 5.9 5.1725 1250.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 591.0 nM 6.23 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 1050.0 nM 5.98 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1250.0 nM 5.9 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 1640.0 nM 5.79 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
BJ EC50 = 2357.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3513.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3816.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3769.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 15900.0 nM 4.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 63240.0 nM 4.2 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine