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Compound Detail

CHEMBL12293

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O=C(O)c1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12293
Phase Preclinical
Structure Type MOL
InChI Key PCLQMXVMRDPVKX-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.1
MW (Da)
2.67
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.80
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 C11H13Cl2NO2
MW 262.14
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.57

Activity Summary

IC50 15 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.22 5.0133 6020.0 3
THP-1
CHEMBL614245
 IC50 5.07 5.07 8560.0 1
Bel-7402
CHEMBL614279
 IC50 4.62 4.5233 23940.0 3
L02
CHEMBL4296457
 IC50 4.48 4.3733 32860.0 3
PC-3
CHEMBL390
 IC50 4.24 4.22 57270.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.4 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 6020.0 nM 5.22 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29407983
THP-1 IC50 = 8560.0 nM 5.07 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 12290.0 nM 4.91 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 12360.0 nM 4.91 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29524728
Bel-7402 IC50 = 23940.0 nM 4.62 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 29407983
Bel-7402 IC50 = 23940.0 nM 4.62 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 30243153
L02 IC50 = 32860.0 nM 4.48 Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay 29407983
L02 IC50 = 32860.0 nM 4.48 Cytotoxicity against human LO2 cells assessed as decrease in cell viability afte... 30243153
Bel-7402 IC50 = 46450.0 nM 4.33 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 29524728
PC-3 IC50 = 57270.0 nM 4.24 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29524728
PC-3 IC50 = 63460.0 nM 4.2 Antiproliferative activity against human PC3 cells treated for 24 hrs measured a... 29037951
L02 IC50 = 68570.0 nM 4.16 Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay 29524728

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80515-1 L1210 4
25050168 10.1021/ml500141f NON-PROTEIN TARGET 2
34365102 10.1016/j.bmc.2021.116341 MCF-10A 1
8676345 10.1021/jm950671l LoVo 1
29524728 10.1016/j.ejmech.2018.02.088 HL-60 1
29037951 10.1016/j.bmcl.2017.10.014 PBMC 1
29037951 10.1016/j.bmcl.2017.10.014 HL-60 1
29037951 10.1016/j.bmcl.2017.10.014 THP-1 1
29037951 10.1016/j.bmcl.2017.10.014 HepG2 1
29037951 10.1016/j.bmcl.2017.10.014 PC-3 1
25050168 10.1021/ml500141f ADMET 1
25050168 10.1021/ml500141f MGC-803 1
25050168 10.1021/ml500141f K562 1
25050168 10.1021/ml500141f MCF7 1
619146 10.1021/jm00199a004 Rattus norvegicus 1
619146 10.1021/jm00199a004 W256 1
24287558 10.1016/j.ejmech.2013.10.080 B16-F10 1
8057284 10.1021/jm00041a015 ADMET 1
2299634 10.1021/jm00164a034 LS174T 1
2299634 10.1021/jm00164a034 JAR 1

Data from ChEMBL 36 via Core Engine