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Compound Detail

CHEMBL154880

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O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154880
Phase Preclinical
Structure Type MOL
InChI Key GJPXGFGIFQWUOC-ACFHMISVSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

413.1
MW (Da)
5.94
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13Cl4NO
MW 413.13
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.43

Activity Summary

IC50 11 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.09 5.385 810.0 2
L1210
CHEMBL386
 IC50 6.09 5.765 810.0 2
P388
CHEMBL389
 IC50 6.09 6.045 810.0 2
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1
Jurkat
CHEMBL397
 IC50 5.51 5.51 3090.0 1
B16
CHEMBL381
 IC50 5.39 5.39 4100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 40200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse P388 cells assessed as cell growth inhi... 32172081
L1210 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse L1210 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 810.0 nM 6.09 Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth... 32172081
CCRF-CEM IC50 = 810.0 nM 6.09 Antiproliferative activity against human CEM cells assessed as cell growth inhib... 32172081
P388 IC50 = 1010.0 nM 6.0 Cytotoxicity against murine P388 cells. 11170648
Jurkat IC50 = 3090.0 nM 5.51 Cytotoxicity against human Jurkat T cells. 11170648
L1210 IC50 = 3600.0 nM 5.44 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
B16 IC50 = 4100.0 nM 5.39 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -
CCRF-CEM IC50 = 20800.0 nM 4.68 Cytotoxicity against CEM T-lymphocytes. 11170648
NON-PROTEIN TARGET IC50 = 40200.0 nM 4.4 Cytotoxicity against human Molt 4/C8 cells. 11170648

Literature References

PubMed DOI Target Context # Activities
11170648 10.1021/jm0002580 Jurkat 4
11170648 10.1021/jm0002580 Unchecked 2
11170648 10.1021/jm0002580 P388 1
11170648 10.1021/jm0002580 L1210 1
11170648 10.1021/jm0002580 NON-PROTEIN TARGET 1
11170648 10.1021/jm0002580 CCRF-CEM 1
- 10.1007/s00044-013-0557-9 L1210 1
- 10.1007/s00044-013-0557-9 B16 1
32172081 10.1016/j.ejmech.2020.112177 P388 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1
32172081 10.1016/j.ejmech.2020.112177 Unchecked 1
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine