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

CHEMBL3234100

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
O=C(OCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(O)c(O)c(O)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234100
Phase Preclinical
Structure Type MOL
InChI Key KDIRFNXSUJACSS-UHFFFAOYSA-N
Parent Compound CHEMBL3306336
Active Moiety CHEMBL3306336
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
7.08
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H40BrO5P
MW 651.58
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness 0.28

Activity Summary

IC50 8 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.42 6.41 380.0 2
CCRF-CEM
CHEMBL382
 IC50 5.78 5.78 1650.0 1
SCC-15
CHEMBL614899
 IC50 5.52 5.52 3000.0 1
CAL-27
CHEMBL1075408
 IC50 5.47 5.47 3400.0 1
ADMET
CHEMBL612558
 IC50 5.15 5.15 7100.0 1
HEp-2
CHEMBL614735
 IC50 4.9 4.9 12520.0 1
Unchecked
CHEMBL612545
 IC50 4.88 4.88 13100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Cytotoxicity against mouse multidrug-resistant TA3-MTX-R cells after 48 hrs by n... 24568614
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against mouse TA3/Ha cells after 48 hrs by neutral red assay 24568614
CCRF-CEM IC50 = 1650.0 nM 5.78 Cytotoxicity against human CCRF-CEM cells after 48 hrs by neutral red assay 24568614
SCC-15 IC50 = 3000.0 nM 5.52 Cytotoxicity against human SCC-15 cells assessed as reduction in cell viability ... 33479625
CAL-27 IC50 = 3400.0 nM 5.47 Cytotoxicity against human CAL-27 cells assessed as reduction in cell viability ... 33479625
ADMET IC50 = 7100.0 nM 5.15 Cytotoxicity against mouse MM3MG cells after 48 hrs by neutral red assay 24568614
HEp-2 IC50 = 12520.0 nM 4.9 Cytotoxicity against human HEp-2 cells assessed as reduction in cell viability m... 33479625
Unchecked IC50 = 13100.0 nM 4.88 Cytotoxicity against human OKF-6/TERT cells assessed as reduction in cell viabil... 33479625

Literature References

PubMed DOI Target Context # Activities
24568614 10.1021/jm500174v Unchecked 24
33479625 10.1039/d0md00153h Unchecked 7
24568614 10.1021/jm500174v NON-PROTEIN TARGET 5
33479625 10.1039/d0md00153h CAL-27 5
33479625 10.1039/d0md00153h HEp-2 3
24568614 10.1021/jm500174v ADMET 2
24568614 10.1021/jm500174v Molecular identity unknown 1
24568614 10.1021/jm500174v Mus musculus 1
24568614 10.1021/jm500174v CCRF-CEM 1
33479625 10.1039/d0md00153h SCC-15 1

Data from ChEMBL 36 via Core Engine