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Compound Detail

CHEMBL1200792

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Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200792
Phase Preclinical
Structure Type MOL
InChI Key CUXQPMGPJPHNFO-UHFFFAOYSA-N
Parent Compound CHEMBL726
Active Moiety CHEMBL726
4
Targets
11
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.31
ALogP
5
HBA
1
HBD
29.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClF3N3OS
MW 473.99
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 6 meas. best 4.76
EC50 5 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.08 4.99 8398.0 5
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 4.76 4.76 17334.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.5 4.5 31300.0 1
Unchecked
CHEMBL612545
 IC50 4.12 4.12 75100.0 1
Bile salt export pump
CHEMBL6020
 IC50 4.06 4.06 87300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13.13 ng.hr.mL-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 8408.0 nM 5.08 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 8398.0 nM 5.08 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 9660.0 nM 5.01 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 12650.0 nM 4.9 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 13200.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Ubiquitin-conjugating enzyme E2 N IC50 = 17535.0 nM 4.76 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 17334.0 nM 4.76 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 31300.0 nM 4.5 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 75100.0 nM 4.12 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Bile salt export pump IC50 = 87300.0 nM 4.06 Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as... 23956101

Literature References

PubMed DOI Target Context # Activities
23956101 10.1093/toxsci/kft176 Homo sapiens 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 2 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 3 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 4 1
23956101 10.1093/toxsci/kft176 Unchecked 1

Data from ChEMBL 36 via Core Engine