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Compound Detail

CHEMBL347880

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O=C1/C(=C/c2ccc(Cl)cc2)CNC/C1=C\c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347880
Phase Preclinical
Structure Type MOL
InChI Key LBNHBGZGFHYLAA-KAVGSWPWSA-N
6
Targets
11
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
4.63
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15Cl2NO
MW 344.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.31

Activity Summary

IC50 11 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.13 6.11 740.0 2
CCRF-CEM
CHEMBL382
 IC50 6.09 5.575 810.0 2
L1210
CHEMBL386
 IC50 6.09 5.21 810.0 3
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1
B16
CHEMBL381
 IC50 5.4 5.4 4000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.87 4.465 13400.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 740.0 nM 6.13 Cytotoxicity against murine P388 cells. 11170648
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
B16 IC50 = 4000.0 nM 5.4 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -
L1210 IC50 = 7000.0 nM 5.16 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -
CCRF-CEM IC50 = 8630.0 nM 5.06 Cytotoxicity against CEM T-lymphocytes. 11170648
NON-PROTEIN TARGET IC50 = 13400.0 nM 4.87 Cytotoxicity against human Molt 4/C8 cells. 11170648
L1210 IC50 = 41500.0 nM 4.38 Cytotoxicity against murine L1210 cells. 11170648
NON-PROTEIN TARGET IC50 = 87000.0 nM 4.06 Antiproliferative activity against human H441 cells assessed as decrease of hexo... 20638855

Literature References

PubMed DOI Target Context # Activities
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
17499885 10.1016/j.ejmech.2007.03.010 ADMET 3
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
24139941 10.1016/j.bmc.2013.09.065 Plasma 2
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1
11170648 10.1021/jm0002580 P388 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1
32172081 10.1016/j.ejmech.2020.112177 P388 1
24139941 10.1016/j.bmc.2013.09.065 Plasmodium berghei 1
24139941 10.1016/j.bmc.2013.09.065 HepG2 1
- 10.1007/s00044-013-0557-9 B16 1
- 10.1007/s00044-013-0557-9 L1210 1
20638855 10.1016/j.bmc.2010.06.055 NON-PROTEIN TARGET 1
17499885 10.1016/j.ejmech.2007.03.010 HL-60 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-4 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-2 1
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 1
11170648 10.1021/jm0002580 Unchecked 1
11170648 10.1021/jm0002580 CCRF-CEM 1
11170648 10.1021/jm0002580 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine